N-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide

C54H93N3O6 — CID 102146751

IUPACN-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide
SMILESCCCCCCCCCCCCOc1cc(COc2cc(NC(=O)CC)nc(NC(=O)CC)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C54H93N3O6/c1-6-11-14-17-20-23-26-29-32-35-38-60-48-41-46(45-63-47-43-50(56-52(58)9-4)55-51(44-47)57-53(59)10-5)42-49(61-39-36-33-30-27-24-21-18-15-12-7-2)54(48)62-40-37-34-31-28-25-22-19-16-13-8-3/h41-44H,6-40,45H2,1-5H3,(H2,55,56,57,58,59)
InChIKeyAXSOBPACPAMWHD-UHFFFAOYSA-N
MW880.35 g/mol
LogP16.26
Rot. Bonds43

About N-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide

N-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide (PubChem CID 102146751) has the molecular formula C54H93N3O6 and a molecular weight of 880.35 g/mol. Its IUPAC name is N-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide
PubChem CID102146751
Molecular FormulaC54H93N3O6
Molecular Weight880.35 g/mol
Exact Mass879.71
IUPAC NameN-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide
SMILESCCCCCCCCCCCCOc1cc(COc2cc(NC(=O)CC)nc(NC(=O)CC)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C54H93N3O6/c1-6-11-14-17-20-23-26-29-32-35-38-60-48-41-46(45-63-47-43-50(56-52(58)9-4)55-51(44-47)57-53(59)10-5)42-49(61-39-36-33-30-27-24-21-18-15-12-7-2)54(48)62-40-37-34-31-28-25-22-19-16-13-8-3/h41-44H,6-40,45H2,1-5H3,(H2,55,56,57,58,59)
InChIKeyAXSOBPACPAMWHD-UHFFFAOYSA-N
XLogP16.26
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.35
LogP ≤ 516.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(propanoylamino)-4-[[3,4,5-tris[(3R)-3,7-dimethyloct-6-enoxy]phenyl]methoxy]-2-pyridinyl]propanamide
CID 102146750
2,4,6-tris[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]-1,3,5-triazine
CID 102393949
1,3-bis(3,4,5-trihexadecoxyphenyl)urea
CID 86039677
5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene
CID 102393948
1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene
CID 86004555
3,6-dimethyl-2-N,5-N-bis(3,4,5-trihexadecoxyphenyl)pyrazine-2,5-dicarboxamide
CID 132557989
(Z)-4-hydroxy-3-[(3,4,5-trioctadecoxyphenyl)methyl]pent-3-en-2-one
CID 102420334
(3,4,5-tris-decoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 102156210
(3,4,5-trioctoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 102156209
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
1-[(3,4,5-tris-decoxybenzoyl)amino]-3-[4-[[(3,4,5-tris-decoxybenzoyl)amino]carbamoylamino]phenyl]urea
CID 101135693
methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102509272

Frequently Asked Questions

What is the IUPAC name of N-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide?
The IUPAC name of N-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide (CID 102146751) is N-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide.
What is the SMILES notation for N-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide?
The canonical SMILES for N-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide is CCCCCCCCCCCCOc1cc(COc2cc(NC(=O)CC)nc(NC(=O)CC)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of N-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide?
The InChIKey is AXSOBPACPAMWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H93N3O6/c1-6-11-14-17-20-23-26-29-32-35-38-60-48-41-46(45-63-47-43-50(56-52(58)9-4)55-51(44-47)57-53(59)10-5)42-49(61-39-36-33-30-27-24-21-18-15-12-7-2)54(48)62-40-37-34-31-28-25-22-19-16-13-8-3/h41-44H,6-40,45H2,1-5H3,(H2,55,56,57,58,59).
What are the key properties of N-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide?
N-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide has a molecular weight of 880.35 g/mol, XLogP of 16.26, 43 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide is sourced from PubChem (CID 102146751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).