N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-(4-methylphenyl)pentanamide;ethane

C29H42N4O3 — CID 142114377

IUPACN-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-(4-methylphenyl)pentanamide;ethane
SMILESCC.Cc1ccc(CCCCC(=O)NC2CCCCN(CC(=O)Nc3cccc(CN)c3)C2=O)cc1
InChIInChI=1S/C27H36N4O3.C2H6/c1-20-12-14-21(15-13-20)7-2-3-11-25(32)30-24-10-4-5-16-31(27(24)34)19-26(33)29-23-9-6-8-22(17-23)18-28;1-2/h6,8-9,12-15,17,24H,2-5,7,10-11,16,18-19,28H2,1H3,(H,29,33)(H,30,32);1-2H3
InChIKeyPILNAWCHDUUNAM-UHFFFAOYSA-N
MW494.68 g/mol
LogP4.33
Rot. Bonds10

About N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-(4-methylphenyl)pentanamide;ethane

N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-(4-methylphenyl)pentanamide;ethane (PubChem CID 142114377) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-(4-methylphenyl)pentanamide;ethane.

Molecular Properties

Compound NameN-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-(4-methylphenyl)pentanamide;ethane
PubChem CID142114377
Molecular FormulaC29H42N4O3
Molecular Weight494.68 g/mol
Exact Mass494.33
IUPAC NameN-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-(4-methylphenyl)pentanamide;ethane
SMILESCC.Cc1ccc(CCCCC(=O)NC2CCCCN(CC(=O)Nc3cccc(CN)c3)C2=O)cc1
InChIInChI=1S/C27H36N4O3.C2H6/c1-20-12-14-21(15-13-20)7-2-3-11-25(32)30-24-10-4-5-16-31(27(24)34)19-26(33)29-23-9-6-8-22(17-23)18-28;1-2/h6,8-9,12-15,17,24H,2-5,7,10-11,16,18-19,28H2,1H3,(H,29,33)(H,30,32);1-2H3
InChIKeyPILNAWCHDUUNAM-UHFFFAOYSA-N
XLogP4.33
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-phenylpentanamide
CID 22945990
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-(4-fluorophenyl)benzamide
CID 22945974
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-phenylphenyl)prop-2-enamide
CID 74011862
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-2-(1-benzothiophen-3-yl)acetamide
CID 22945944
N-[3-(aminomethyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide
CID 16779184
N-[3-(aminomethyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 16779298
N-[3-(aminomethyl)phenyl]-2-[3-[[1-hydroxy-2-(5-pyrazin-2-ylthiophen-3-yl)ethyl]amino]-2-oxoazepan-1-yl]acetamide;ethane
CID 142114286
1-(3-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]urea
CID 56835679
N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-hydroxyphenyl)propanamide
CID 59426708
N-[3-(aminomethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 16786515
3-[3-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]propanoic acid
CID 120613759
1-[3-(aminomethyl)phenyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
CID 106257725

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-(4-methylphenyl)pentanamide;ethane?
The IUPAC name of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-(4-methylphenyl)pentanamide;ethane (CID 142114377) is N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-(4-methylphenyl)pentanamide;ethane.
What is the SMILES notation for N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-(4-methylphenyl)pentanamide;ethane?
The canonical SMILES for N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-(4-methylphenyl)pentanamide;ethane is CC.Cc1ccc(CCCCC(=O)NC2CCCCN(CC(=O)Nc3cccc(CN)c3)C2=O)cc1.
What is the InChIKey of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-(4-methylphenyl)pentanamide;ethane?
The InChIKey is PILNAWCHDUUNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3.C2H6/c1-20-12-14-21(15-13-20)7-2-3-11-25(32)30-24-10-4-5-16-31(27(24)34)19-26(33)29-23-9-6-8-22(17-23)18-28;1-2/h6,8-9,12-15,17,24H,2-5,7,10-11,16,18-19,28H2,1H3,(H,29,33)(H,30,32);1-2H3.
What are the key properties of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-(4-methylphenyl)pentanamide;ethane?
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-(4-methylphenyl)pentanamide;ethane has a molecular weight of 494.68 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-(4-methylphenyl)pentanamide;ethane is sourced from PubChem (CID 142114377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).