1-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]propan-1-one

C15H27N3O2 — CID 61042082

IUPAC1-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)C2(N)CCCCC2)CC1
InChIInChI=1S/C15H27N3O2/c1-2-13(19)17-9-6-10-18(12-11-17)14(20)15(16)7-4-3-5-8-15/h2-12,16H2,1H3
InChIKeyKDHUTPHQDFDKRS-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.12
Rot. Bonds2

About 1-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 61042082) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID61042082
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name1-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)C2(N)CCCCC2)CC1
InChIInChI=1S/C15H27N3O2/c1-2-13(19)17-9-6-10-18(12-11-17)14(20)15(16)7-4-3-5-8-15/h2-12,16H2,1H3
InChIKeyKDHUTPHQDFDKRS-UHFFFAOYSA-N
XLogP1.12
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 61042082) is 1-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)C2(N)CCCCC2)CC1.
What is the InChIKey of 1-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is KDHUTPHQDFDKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-2-13(19)17-9-6-10-18(12-11-17)14(20)15(16)7-4-3-5-8-15/h2-12,16H2,1H3.
What are the key properties of 1-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 281.40 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 61042082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).