N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-phenylpentanamide

C26H34N4O3 — CID 22945990

IUPACN-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-phenylpentanamide
SMILESNCc1cccc(NC(=O)CN2CCCCC(NC(=O)CCCCc3ccccc3)C2=O)c1
InChIInChI=1S/C26H34N4O3/c27-18-21-12-8-13-22(17-21)28-25(32)19-30-16-7-6-14-23(26(30)33)29-24(31)15-5-4-11-20-9-2-1-3-10-20/h1-3,8-10,12-13,17,23H,4-7,11,14-16,18-19,27H2,(H,28,32)(H,29,31)
InChIKeyZJLZERATCUXGCB-UHFFFAOYSA-N
MW450.58 g/mol
LogP2.99
Rot. Bonds10

About N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-phenylpentanamide

N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-phenylpentanamide (PubChem CID 22945990) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-phenylpentanamide.

Molecular Properties

Compound NameN-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-phenylpentanamide
PubChem CID22945990
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC NameN-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-phenylpentanamide
SMILESNCc1cccc(NC(=O)CN2CCCCC(NC(=O)CCCCc3ccccc3)C2=O)c1
InChIInChI=1S/C26H34N4O3/c27-18-21-12-8-13-22(17-21)28-25(32)19-30-16-7-6-14-23(26(30)33)29-24(31)15-5-4-11-20-9-2-1-3-10-20/h1-3,8-10,12-13,17,23H,4-7,11,14-16,18-19,27H2,(H,28,32)(H,29,31)
InChIKeyZJLZERATCUXGCB-UHFFFAOYSA-N
XLogP2.99
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.99
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-(4-methylphenyl)pentanamide;ethane
CID 142114377
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-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-(4-fluorophenyl)benzamide
CID 22945974
N-[3-(aminomethyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide
CID 16779184
N-[3-(aminomethyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 16779298
6-[[1-[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]amino]-6-oxohexanoic acid
CID 59052524
3-[3-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]propanoic acid
CID 120613759
4-[3-(5-phenylpentanoylamino)phenyl]piperidine-1-carboxylic acid
CID 68865260
N-[3-(aminomethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 16786515
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
N-[(1S)-2-oxocyclobutyl]-5-phenylpentanamide
CID 158433949

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-phenylpentanamide?
The IUPAC name of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-phenylpentanamide (CID 22945990) is N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-phenylpentanamide.
What is the SMILES notation for N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-phenylpentanamide?
The canonical SMILES for N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-phenylpentanamide is NCc1cccc(NC(=O)CN2CCCCC(NC(=O)CCCCc3ccccc3)C2=O)c1.
What is the InChIKey of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-phenylpentanamide?
The InChIKey is ZJLZERATCUXGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c27-18-21-12-8-13-22(17-21)28-25(32)19-30-16-7-6-14-23(26(30)33)29-24(31)15-5-4-11-20-9-2-1-3-10-20/h1-3,8-10,12-13,17,23H,4-7,11,14-16,18-19,27H2,(H,28,32)(H,29,31).
What are the key properties of N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-phenylpentanamide?
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-5-phenylpentanamide has a molecular weight of 450.58 g/mol, XLogP of 2.99, 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-phenylpentanamide is sourced from PubChem (CID 22945990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).