N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,4-didodecoxybenzamide

C35H63NO6 — CID 101427382

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,4-didodecoxybenzamide
SMILESCCCCCCCCCCCCOc1ccc(C(=O)NC(CO)(CO)CO)cc1OCCCCCCCCCCCC
InChIInChI=1S/C35H63NO6/c1-3-5-7-9-11-13-15-17-19-21-25-41-32-24-23-31(34(40)36-35(28-37,29-38)30-39)27-33(32)42-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27,37-39H,3-22,25-26,28-30H2,1-2H3,(H,36,40)
InChIKeyBWUHKPYUMKFTEV-UHFFFAOYSA-N
MW593.89 g/mol
LogP7.73
Rot. Bonds29

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,4-didodecoxybenzamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,4-didodecoxybenzamide (PubChem CID 101427382) has the molecular formula C35H63NO6 and a molecular weight of 593.89 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,4-didodecoxybenzamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,4-didodecoxybenzamide
PubChem CID101427382
Molecular FormulaC35H63NO6
Molecular Weight593.89 g/mol
Exact Mass593.47
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,4-didodecoxybenzamide
SMILESCCCCCCCCCCCCOc1ccc(C(=O)NC(CO)(CO)CO)cc1OCCCCCCCCCCCC
InChIInChI=1S/C35H63NO6/c1-3-5-7-9-11-13-15-17-19-21-25-41-32-24-23-31(34(40)36-35(28-37,29-38)30-39)27-33(32)42-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27,37-39H,3-22,25-26,28-30H2,1-2H3,(H,36,40)
InChIKeyBWUHKPYUMKFTEV-UHFFFAOYSA-N
XLogP7.73
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.89
LogP ≤ 57.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-di(tridecoxy)benzoic acid
CID 66940296
3,4-dipentoxy-N-propan-2-ylbenzamide
CID 3575779
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048
2-amino-1-(3,4-dioctoxyphenyl)ethanone
CID 170860475
1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione
CID 102189036
3-methoxy-N-[2-[(3-methoxy-4-octoxybenzoyl)amino]cyclopentyl]-4-octoxybenzamide
CID 54538637
4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid
CID 132583239
4-octoxy-3-undec-10-enoxybenzoic acid
CID 43833889
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
N-(1-adamantyl)-3,4-dipentoxybenzamide
CID 44759498

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,4-didodecoxybenzamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,4-didodecoxybenzamide (CID 101427382) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,4-didodecoxybenzamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,4-didodecoxybenzamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,4-didodecoxybenzamide is CCCCCCCCCCCCOc1ccc(C(=O)NC(CO)(CO)CO)cc1OCCCCCCCCCCCC.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,4-didodecoxybenzamide?
The InChIKey is BWUHKPYUMKFTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H63NO6/c1-3-5-7-9-11-13-15-17-19-21-25-41-32-24-23-31(34(40)36-35(28-37,29-38)30-39)27-33(32)42-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27,37-39H,3-22,25-26,28-30H2,1-2H3,(H,36,40).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,4-didodecoxybenzamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,4-didodecoxybenzamide has a molecular weight of 593.89 g/mol, XLogP of 7.73, 29 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,4-didodecoxybenzamide is sourced from PubChem (CID 101427382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).