(4-cyclohexyl-1,4-diazepan-1-yl)-(1-propan-2-ylpyrrol-2-yl)methanone

C19H31N3O — CID 135088139

IUPAC(4-cyclohexyl-1,4-diazepan-1-yl)-(1-propan-2-ylpyrrol-2-yl)methanone
SMILESCC(C)n1cccc1C(=O)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C19H31N3O/c1-16(2)22-13-6-10-18(22)19(23)21-12-7-11-20(14-15-21)17-8-4-3-5-9-17/h6,10,13,16-17H,3-5,7-9,11-12,14-15H2,1-2H3
InChIKeyGNPRTVPCOIHZBI-UHFFFAOYSA-N
MW317.48 g/mol
LogP3.55
Rot. Bonds3

About (4-cyclohexyl-1,4-diazepan-1-yl)-(1-propan-2-ylpyrrol-2-yl)methanone

(4-cyclohexyl-1,4-diazepan-1-yl)-(1-propan-2-ylpyrrol-2-yl)methanone (PubChem CID 135088139) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is (4-cyclohexyl-1,4-diazepan-1-yl)-(1-propan-2-ylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name(4-cyclohexyl-1,4-diazepan-1-yl)-(1-propan-2-ylpyrrol-2-yl)methanone
PubChem CID135088139
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name(4-cyclohexyl-1,4-diazepan-1-yl)-(1-propan-2-ylpyrrol-2-yl)methanone
SMILESCC(C)n1cccc1C(=O)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C19H31N3O/c1-16(2)22-13-6-10-18(22)19(23)21-12-7-11-20(14-15-21)17-8-4-3-5-9-17/h6,10,13,16-17H,3-5,7-9,11-12,14-15H2,1-2H3
InChIKeyGNPRTVPCOIHZBI-UHFFFAOYSA-N
XLogP3.55
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-methyl-4-(methylamino)piperidin-1-yl]-(1-propan-2-ylpyrrol-2-yl)methanone
CID 115304443
(4-cyclohexyl-1,4-diazepan-1-yl)-[1-(difluoromethyl)pyrazol-3-yl]methanone
CID 118769096
2-[1-(1-propan-2-ylpyrrole-2-carbonyl)azetidin-3-yl]acetic acid
CID 64604559
3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride
CID 119871606
1-(4-cycloheptylpiperazin-1-yl)-2-methylpropan-1-one
CID 59205252
(1-propan-2-ylpyrrol-2-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256233
(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(methylamino)-3-pyridinyl]methanone
CID 28954139
(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone
CID 131702217
[2-(3-fluorophenyl)azepan-1-yl]-(1-propan-2-ylpyrrol-2-yl)methanone
CID 91838120
(1-propan-2-ylpyrrol-2-yl)-pyrrolidin-2-ylmethanone
CID 84734110
(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride
CID 162320465
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 122132437

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexyl-1,4-diazepan-1-yl)-(1-propan-2-ylpyrrol-2-yl)methanone?
The IUPAC name of (4-cyclohexyl-1,4-diazepan-1-yl)-(1-propan-2-ylpyrrol-2-yl)methanone (CID 135088139) is (4-cyclohexyl-1,4-diazepan-1-yl)-(1-propan-2-ylpyrrol-2-yl)methanone.
What is the SMILES notation for (4-cyclohexyl-1,4-diazepan-1-yl)-(1-propan-2-ylpyrrol-2-yl)methanone?
The canonical SMILES for (4-cyclohexyl-1,4-diazepan-1-yl)-(1-propan-2-ylpyrrol-2-yl)methanone is CC(C)n1cccc1C(=O)N1CCCN(C2CCCCC2)CC1.
What is the InChIKey of (4-cyclohexyl-1,4-diazepan-1-yl)-(1-propan-2-ylpyrrol-2-yl)methanone?
The InChIKey is GNPRTVPCOIHZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-16(2)22-13-6-10-18(22)19(23)21-12-7-11-20(14-15-21)17-8-4-3-5-9-17/h6,10,13,16-17H,3-5,7-9,11-12,14-15H2,1-2H3.
What are the key properties of (4-cyclohexyl-1,4-diazepan-1-yl)-(1-propan-2-ylpyrrol-2-yl)methanone?
(4-cyclohexyl-1,4-diazepan-1-yl)-(1-propan-2-ylpyrrol-2-yl)methanone has a molecular weight of 317.48 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexyl-1,4-diazepan-1-yl)-(1-propan-2-ylpyrrol-2-yl)methanone is sourced from PubChem (CID 135088139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).