N'-[4-(azepane-1-carbonyl)phenyl]-N-(3-methylbutyl)oxamide

C20H29N3O3 — CID 5056758

IUPACN'-[4-(azepane-1-carbonyl)phenyl]-N-(3-methylbutyl)oxamide
SMILESCC(C)CCNC(=O)C(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H29N3O3/c1-15(2)11-12-21-18(24)19(25)22-17-9-7-16(8-10-17)20(26)23-13-5-3-4-6-14-23/h7-10,15H,3-6,11-14H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyKXZIDFFMEYITLF-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.80
Rot. Bonds5

About N'-[4-(azepane-1-carbonyl)phenyl]-N-(3-methylbutyl)oxamide

N'-[4-(azepane-1-carbonyl)phenyl]-N-(3-methylbutyl)oxamide (PubChem CID 5056758) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is N'-[4-(azepane-1-carbonyl)phenyl]-N-(3-methylbutyl)oxamide.

Molecular Properties

Compound NameN'-[4-(azepane-1-carbonyl)phenyl]-N-(3-methylbutyl)oxamide
PubChem CID5056758
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC NameN'-[4-(azepane-1-carbonyl)phenyl]-N-(3-methylbutyl)oxamide
SMILESCC(C)CCNC(=O)C(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C20H29N3O3/c1-15(2)11-12-21-18(24)19(25)22-17-9-7-16(8-10-17)20(26)23-13-5-3-4-6-14-23/h7-10,15H,3-6,11-14H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyKXZIDFFMEYITLF-UHFFFAOYSA-N
XLogP2.80
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[4-[(4-chlorobenzoyl)amino]benzoyl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92728882
2-bromo-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 107903159
2-amino-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 61259063
(3R)-1-(4-chlorobenzoyl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 26253365
1-(3-methyl-1-phenylbutyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 133215612
3-amino-N-[4-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 61259425
2-bromo-N-[4-(pyrrolidine-1-carbonyl)phenyl]butanamide
CID 62855932
N-[4-(3-methylbutoxy)phenyl]-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841563
azocan-1-yl-[4-(methylamino)phenyl]methanone
CID 62172991
1-N,4-N-bis[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 17196721
N-(3-methylbutyl)-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102896
1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17279697

Frequently Asked Questions

What is the IUPAC name of N'-[4-(azepane-1-carbonyl)phenyl]-N-(3-methylbutyl)oxamide?
The IUPAC name of N'-[4-(azepane-1-carbonyl)phenyl]-N-(3-methylbutyl)oxamide (CID 5056758) is N'-[4-(azepane-1-carbonyl)phenyl]-N-(3-methylbutyl)oxamide.
What is the SMILES notation for N'-[4-(azepane-1-carbonyl)phenyl]-N-(3-methylbutyl)oxamide?
The canonical SMILES for N'-[4-(azepane-1-carbonyl)phenyl]-N-(3-methylbutyl)oxamide is CC(C)CCNC(=O)C(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1.
What is the InChIKey of N'-[4-(azepane-1-carbonyl)phenyl]-N-(3-methylbutyl)oxamide?
The InChIKey is KXZIDFFMEYITLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-15(2)11-12-21-18(24)19(25)22-17-9-7-16(8-10-17)20(26)23-13-5-3-4-6-14-23/h7-10,15H,3-6,11-14H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N'-[4-(azepane-1-carbonyl)phenyl]-N-(3-methylbutyl)oxamide?
N'-[4-(azepane-1-carbonyl)phenyl]-N-(3-methylbutyl)oxamide has a molecular weight of 359.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(azepane-1-carbonyl)phenyl]-N-(3-methylbutyl)oxamide is sourced from PubChem (CID 5056758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).