4-[5-(4-methylphenyl)pentanoyl]-1,4-diazepane-1-carboxamide

C18H27N3O2 — CID 56826505

IUPAC4-[5-(4-methylphenyl)pentanoyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(CCCCC(=O)N2CCCN(C(N)=O)CC2)cc1
InChIInChI=1S/C18H27N3O2/c1-15-7-9-16(10-8-15)5-2-3-6-17(22)20-11-4-12-21(14-13-20)18(19)23/h7-10H,2-6,11-14H2,1H3,(H2,19,23)
InChIKeyYSRRJGKUDAIYOQ-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.32
Rot. Bonds5

About 4-[5-(4-methylphenyl)pentanoyl]-1,4-diazepane-1-carboxamide

4-[5-(4-methylphenyl)pentanoyl]-1,4-diazepane-1-carboxamide (PubChem CID 56826505) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)pentanoyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)pentanoyl]-1,4-diazepane-1-carboxamide
PubChem CID56826505
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name4-[5-(4-methylphenyl)pentanoyl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(CCCCC(=O)N2CCCN(C(N)=O)CC2)cc1
InChIInChI=1S/C18H27N3O2/c1-15-7-9-16(10-8-15)5-2-3-6-17(22)20-11-4-12-21(14-13-20)18(19)23/h7-10H,2-6,11-14H2,1H3,(H2,19,23)
InChIKeyYSRRJGKUDAIYOQ-UHFFFAOYSA-N
XLogP2.32
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 60602172
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
4-(4-methylphenyl)-1-piperazin-1-ylbutan-1-one
CID 82086276
13-(4-methoxyphenyl)-1-pyrrolidin-1-yltridecan-1-one
CID 11793763
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547860
15-(4-hydroxyphenyl)-1-pyrrolidin-1-ylpentadecan-1-one
CID 11794613
1-(3-aminopiperidin-1-yl)-4-(4-methylphenyl)butan-1-one
CID 115277247
1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 111561727
5-(4-chlorophenyl)-1-piperidin-1-ylpentan-1-one
CID 56982056
N-[2-(azetidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 60610713
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)pentanoyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[5-(4-methylphenyl)pentanoyl]-1,4-diazepane-1-carboxamide (CID 56826505) is 4-[5-(4-methylphenyl)pentanoyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[5-(4-methylphenyl)pentanoyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[5-(4-methylphenyl)pentanoyl]-1,4-diazepane-1-carboxamide is Cc1ccc(CCCCC(=O)N2CCCN(C(N)=O)CC2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)pentanoyl]-1,4-diazepane-1-carboxamide?
The InChIKey is YSRRJGKUDAIYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-15-7-9-16(10-8-15)5-2-3-6-17(22)20-11-4-12-21(14-13-20)18(19)23/h7-10H,2-6,11-14H2,1H3,(H2,19,23).
What are the key properties of 4-[5-(4-methylphenyl)pentanoyl]-1,4-diazepane-1-carboxamide?
4-[5-(4-methylphenyl)pentanoyl]-1,4-diazepane-1-carboxamide has a molecular weight of 317.43 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)pentanoyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 56826505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).