N-[(4-ethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)dodecanamide

C27H44N2O3 — CID 42699388

IUPACN-[(4-ethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)dodecanamide
SMILESCCCCCCCCCCCC(=O)N(Cc1ccc(OCC)cc1)C1CCCCNC1=O
InChIInChI=1S/C27H44N2O3/c1-3-5-6-7-8-9-10-11-12-16-26(30)29(25-15-13-14-21-28-27(25)31)22-23-17-19-24(20-18-23)32-4-2/h17-20,25H,3-16,21-22H2,1-2H3,(H,28,31)
InChIKeyBNNCPHNWHSCPLO-UHFFFAOYSA-N
MW444.66 g/mol
LogP6.00
Rot. Bonds15

About N-[(4-ethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)dodecanamide

N-[(4-ethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)dodecanamide (PubChem CID 42699388) has the molecular formula C27H44N2O3 and a molecular weight of 444.66 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)dodecanamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)dodecanamide
PubChem CID42699388
Molecular FormulaC27H44N2O3
Molecular Weight444.66 g/mol
Exact Mass444.34
IUPAC NameN-[(4-ethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)dodecanamide
SMILESCCCCCCCCCCCC(=O)N(Cc1ccc(OCC)cc1)C1CCCCNC1=O
InChIInChI=1S/C27H44N2O3/c1-3-5-6-7-8-9-10-11-12-16-26(30)29(25-15-13-14-21-28-27(25)31)22-23-17-19-24(20-18-23)32-4-2/h17-20,25H,3-16,21-22H2,1-2H3,(H,28,31)
InChIKeyBNNCPHNWHSCPLO-UHFFFAOYSA-N
XLogP6.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-oxoazepan-3-yl)-N-(thiophen-3-ylmethyl)octanamide
CID 42707005
N-(2-oxoazepan-3-yl)-3-phenyl-N-[(4-phenylmethoxyphenyl)methyl]propanamide
CID 42699992
3-cyclopentyl-N-[(4-fluorophenyl)methyl]-N-(2-oxoazepan-3-yl)propanamide
CID 42699394
N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 25325962
butane;N-(2-oxoazepan-3-yl)-N-[(E)-3-[(Z)-prop-1-enyl]sulfanylprop-2-enyl]heptanamide
CID 143452581
N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-2-(4-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 26396690
2-[4-[(N-methylanilino)methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 25019813
2,2-dimethyl-N-[(4-methylphenyl)methyl]-N-(2-oxoazepan-3-yl)propanamide
CID 5150826
2-[4-[[(4-chlorophenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide
CID 91450378
N-benzyl-2-methyl-N-(2-oxoazepan-3-yl)propanamide
CID 42700000
2-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide
CID 90985934
3-nonanoylazepan-2-one
CID 21226503

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)dodecanamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)dodecanamide (CID 42699388) is N-[(4-ethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)dodecanamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)dodecanamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)dodecanamide is CCCCCCCCCCCC(=O)N(Cc1ccc(OCC)cc1)C1CCCCNC1=O.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)dodecanamide?
The InChIKey is BNNCPHNWHSCPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O3/c1-3-5-6-7-8-9-10-11-12-16-26(30)29(25-15-13-14-21-28-27(25)31)22-23-17-19-24(20-18-23)32-4-2/h17-20,25H,3-16,21-22H2,1-2H3,(H,28,31).
What are the key properties of N-[(4-ethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)dodecanamide?
N-[(4-ethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)dodecanamide has a molecular weight of 444.66 g/mol, XLogP of 6.00, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)dodecanamide is sourced from PubChem (CID 42699388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).