N-[3-[3-[[3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzoyl]amino]propylamino]propyl]-3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzamide

C144H241N3O14 — CID 102473803

IUPACN-[3-[3-[[3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzoyl]amino]propylamino]propyl]-3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzamide
SMILESCCCCCCCCCCCCOc1ccc(COc2cc(OCc3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cc(C(=O)NCCCNCCCNC(=O)c3cc(OCc4ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)cc(OCc4ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)c3)c2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C144H241N3O14/c1-9-17-25-33-41-49-57-65-73-81-103-150-135-95-91-125(111-139(135)154-107-85-77-69-61-53-45-37-29-21-13-5)121-158-131-115-129(116-132(119-131)159-122-126-92-96-136(151-104-82-74-66-58-50-42-34-26-18-10-2)140(112-126)155-108-86-78-70-62-54-46-38-30-22-14-6)143(148)146-101-89-99-145-100-90-102-147-144(149)130-117-133(160-123-127-93-97-137(152-105-83-75-67-59-51-43-35-27-19-11-3)141(113-127)156-109-87-79-71-63-55-47-39-31-23-15-7)120-134(118-130)161-124-128-94-98-138(153-106-84-76-68-60-52-44-36-28-20-12-4)142(114-128)157-110-88-80-72-64-56-48-40-32-24-16-8/h91-98,111-120,145H,9-90,99-110,121-124H2,1-8H3,(H,146,148)(H,147,149)
InChIKeyIPYSBYHDABYBAW-UHFFFAOYSA-N
MW2238.52 g/mol
LogP42.93
Rot. Bonds118

About N-[3-[3-[[3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzoyl]amino]propylamino]propyl]-3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzamide

N-[3-[3-[[3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzoyl]amino]propylamino]propyl]-3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzamide (PubChem CID 102473803) has the molecular formula C144H241N3O14 and a molecular weight of 2238.52 g/mol. Its IUPAC name is N-[3-[3-[[3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzoyl]amino]propylamino]propyl]-3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzamide.

Molecular Properties

Compound NameN-[3-[3-[[3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzoyl]amino]propylamino]propyl]-3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzamide
PubChem CID102473803
Molecular FormulaC144H241N3O14
Molecular Weight2238.52 g/mol
Exact Mass2236.82
IUPAC NameN-[3-[3-[[3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzoyl]amino]propylamino]propyl]-3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzamide
SMILESCCCCCCCCCCCCOc1ccc(COc2cc(OCc3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cc(C(=O)NCCCNCCCNC(=O)c3cc(OCc4ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)cc(OCc4ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)c3)c2)cc1OCCCCCCCCCCCC
InChIInChI=1S/C144H241N3O14/c1-9-17-25-33-41-49-57-65-73-81-103-150-135-95-91-125(111-139(135)154-107-85-77-69-61-53-45-37-29-21-13-5)121-158-131-115-129(116-132(119-131)159-122-126-92-96-136(151-104-82-74-66-58-50-42-34-26-18-10-2)140(112-126)155-108-86-78-70-62-54-46-38-30-22-14-6)143(148)146-101-89-99-145-100-90-102-147-144(149)130-117-133(160-123-127-93-97-137(152-105-83-75-67-59-51-43-35-27-19-11-3)141(113-127)156-109-87-79-71-63-55-47-39-31-23-15-7)120-134(118-130)161-124-128-94-98-138(153-106-84-76-68-60-52-44-36-28-20-12-4)142(114-128)157-110-88-80-72-64-56-48-40-32-24-16-8/h91-98,111-120,145H,9-90,99-110,121-124H2,1-8H3,(H,146,148)(H,147,149)
InChIKeyIPYSBYHDABYBAW-UHFFFAOYSA-N
XLogP42.93
TPSA180.99 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds118
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002238.52
LogP ≤ 542.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[3-[[3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzoyl]amino]propylamino]propyl]-3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzamide with MolForge

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Related Compounds

3,4,5-tridodecoxy-N-[3-[3-[(3,4,5-tridodecoxybenzoyl)amino]propylamino]propyl]benzamide
CID 102473799
4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoic acid
CID 102089422
3,5-di(tetradecoxy)-N-(3-triethoxysilylpropyl)benzamide
CID 101491478
N-[2-[di(propan-2-yl)amino]ethyl]-3,4-dipentoxybenzamide
CID 44758079
2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide
CID 101292977
2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide
CID 101292937
1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293047
2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide
CID 101293119
2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide
CID 101292833
1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide
CID 101292840
2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide
CID 101293122
1-N,4-N-didodecyl-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293031

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzoyl]amino]propylamino]propyl]-3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzamide?
The IUPAC name of N-[3-[3-[[3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzoyl]amino]propylamino]propyl]-3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzamide (CID 102473803) is N-[3-[3-[[3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzoyl]amino]propylamino]propyl]-3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzamide.
What is the SMILES notation for N-[3-[3-[[3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzoyl]amino]propylamino]propyl]-3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzamide?
The canonical SMILES for N-[3-[3-[[3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzoyl]amino]propylamino]propyl]-3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzamide is CCCCCCCCCCCCOc1ccc(COc2cc(OCc3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cc(C(=O)NCCCNCCCNC(=O)c3cc(OCc4ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)cc(OCc4ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c4)c3)c2)cc1OCCCCCCCCCCCC.
What is the InChIKey of N-[3-[3-[[3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzoyl]amino]propylamino]propyl]-3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzamide?
The InChIKey is IPYSBYHDABYBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C144H241N3O14/c1-9-17-25-33-41-49-57-65-73-81-103-150-135-95-91-125(111-139(135)154-107-85-77-69-61-53-45-37-29-21-13-5)121-158-131-115-129(116-132(119-131)159-122-126-92-96-136(151-104-82-74-66-58-50-42-34-26-18-10-2)140(112-126)155-108-86-78-70-62-54-46-38-30-22-14-6)143(148)146-101-89-99-145-100-90-102-147-144(149)130-117-133(160-123-127-93-97-137(152-105-83-75-67-59-51-43-35-27-19-11-3)141(113-127)156-109-87-79-71-63-55-47-39-31-23-15-7)120-134(118-130)161-124-128-94-98-138(153-106-84-76-68-60-52-44-36-28-20-12-4)142(114-128)157-110-88-80-72-64-56-48-40-32-24-16-8/h91-98,111-120,145H,9-90,99-110,121-124H2,1-8H3,(H,146,148)(H,147,149).
What are the key properties of N-[3-[3-[[3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzoyl]amino]propylamino]propyl]-3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzamide?
N-[3-[3-[[3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzoyl]amino]propylamino]propyl]-3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzamide has a molecular weight of 2238.52 g/mol, XLogP of 42.93, 118 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzoyl]amino]propylamino]propyl]-3,5-bis[(3,4-didodecoxyphenyl)methoxy]benzamide is sourced from PubChem (CID 102473803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).