(3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone

C19H35N3O — CID 119859687

IUPAC(3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
SMILESNC1CCCC(C(=O)N2CCCN(CC3CCCCC3)CC2)C1
InChIInChI=1S/C19H35N3O/c20-18-9-4-8-17(14-18)19(23)22-11-5-10-21(12-13-22)15-16-6-2-1-3-7-16/h16-18H,1-15,20H2
InChIKeyRWDLGZZBMOIWAR-UHFFFAOYSA-N
MW321.51 g/mol
LogP2.62
Rot. Bonds3

About (3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone

(3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 119859687) has the molecular formula C19H35N3O and a molecular weight of 321.51 g/mol. Its IUPAC name is (3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID119859687
Molecular FormulaC19H35N3O
Molecular Weight321.51 g/mol
Exact Mass321.28
IUPAC Name(3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
SMILESNC1CCCC(C(=O)N2CCCN(CC3CCCCC3)CC2)C1
InChIInChI=1S/C19H35N3O/c20-18-9-4-8-17(14-18)19(23)22-11-5-10-21(12-13-22)15-16-6-2-1-3-7-16/h16-18H,1-15,20H2
InChIKeyRWDLGZZBMOIWAR-UHFFFAOYSA-N
XLogP2.62
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminocyclohexyl)-[3-(azepan-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119875727
(3-aminocyclohexyl)-(azepan-1-yl)methanone
CID 62777003
2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
CID 119844122
(3-aminocyclohexyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669540
(3-aminocyclohexyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119897515
(3-aminocyclohexyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 55134344
2-[4-(3-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 119844119
[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-cyclohexylmethanone;hydrochloride
CID 119755471
(3-aminocyclopentyl)-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 66008772
1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55955082
(3-aminocyclopentyl)-(azetidin-1-yl)methanone
CID 130546940
2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone
CID 119859709

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone (CID 119859687) is (3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone is NC1CCCC(C(=O)N2CCCN(CC3CCCCC3)CC2)C1.
What is the InChIKey of (3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is RWDLGZZBMOIWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O/c20-18-9-4-8-17(14-18)19(23)22-11-5-10-21(12-13-22)15-16-6-2-1-3-7-16/h16-18H,1-15,20H2.
What are the key properties of (3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone?
(3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 321.51 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 119859687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).