1-[3-(4-aminocyclohexyl)propanoyl]-1,4-diazepan-5-one

C14H25N3O2 — CID 63002982

IUPAC1-[3-(4-aminocyclohexyl)propanoyl]-1,4-diazepan-5-one
SMILESNC1CCC(CCC(=O)N2CCNC(=O)CC2)CC1
InChIInChI=1S/C14H25N3O2/c15-12-4-1-11(2-5-12)3-6-14(19)17-9-7-13(18)16-8-10-17/h11-12H,1-10,15H2,(H,16,18)
InChIKeyDEBQUTXOJQEBAT-UHFFFAOYSA-N
MW267.37 g/mol
LogP0.63
Rot. Bonds3

About 1-[3-(4-aminocyclohexyl)propanoyl]-1,4-diazepan-5-one

1-[3-(4-aminocyclohexyl)propanoyl]-1,4-diazepan-5-one (PubChem CID 63002982) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-[3-(4-aminocyclohexyl)propanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(4-aminocyclohexyl)propanoyl]-1,4-diazepan-5-one
PubChem CID63002982
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name1-[3-(4-aminocyclohexyl)propanoyl]-1,4-diazepan-5-one
SMILESNC1CCC(CCC(=O)N2CCNC(=O)CC2)CC1
InChIInChI=1S/C14H25N3O2/c15-12-4-1-11(2-5-12)3-6-14(19)17-9-7-13(18)16-8-10-17/h11-12H,1-10,15H2,(H,16,18)
InChIKeyDEBQUTXOJQEBAT-UHFFFAOYSA-N
XLogP0.63
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aminocyclohexyl)propanoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(4-aminocyclohexyl)propanoyl]-1,4-diazepan-5-one (CID 63002982) is 1-[3-(4-aminocyclohexyl)propanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(4-aminocyclohexyl)propanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(4-aminocyclohexyl)propanoyl]-1,4-diazepan-5-one is NC1CCC(CCC(=O)N2CCNC(=O)CC2)CC1.
What is the InChIKey of 1-[3-(4-aminocyclohexyl)propanoyl]-1,4-diazepan-5-one?
The InChIKey is DEBQUTXOJQEBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c15-12-4-1-11(2-5-12)3-6-14(19)17-9-7-13(18)16-8-10-17/h11-12H,1-10,15H2,(H,16,18).
What are the key properties of 1-[3-(4-aminocyclohexyl)propanoyl]-1,4-diazepan-5-one?
1-[3-(4-aminocyclohexyl)propanoyl]-1,4-diazepan-5-one has a molecular weight of 267.37 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-aminocyclohexyl)propanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63002982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).