3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile

C19H27N3O — CID 174479049

IUPAC3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile
SMILESCCN(C1CCCC(O)(c2cccc(C#N)c2)C1)N1CCCC1
InChIInChI=1S/C19H27N3O/c1-2-22(21-11-3-4-12-21)18-9-6-10-19(23,14-18)17-8-5-7-16(13-17)15-20/h5,7-8,13,18,23H,2-4,6,9-12,14H2,1H3
InChIKeyOMWCIHCSNDPLBW-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.02
Rot. Bonds4

About 3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile

3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile (PubChem CID 174479049) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is 3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile
PubChem CID174479049
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile
SMILESCCN(C1CCCC(O)(c2cccc(C#N)c2)C1)N1CCCC1
InChIInChI=1S/C19H27N3O/c1-2-22(21-11-3-4-12-21)18-9-6-10-19(23,14-18)17-8-5-7-16(13-17)15-20/h5,7-8,13,18,23H,2-4,6,9-12,14H2,1H3
InChIKeyOMWCIHCSNDPLBW-UHFFFAOYSA-N
XLogP3.02
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-hydroxycyclobutyl)benzonitrile
CID 141367616
3-[(1R,2R)-1-hydroxy-2-methylcyclopentyl]benzonitrile
CID 125426912
3-(1-tert-butyl-4-hydroxypiperidin-4-yl)benzonitrile
CID 121450261
1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-3-(3,4-difluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 59681231
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 59680975
3-(1-methylcyclopentyl)benzonitrile
CID 23371913
3-cyano-N-cyclopentyl-N-cyclopropylbenzamide
CID 110872922
3-[2-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzonitrile
CID 153406206
3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzonitrile
CID 62545532
3-[(3R,4R)-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzonitrile
CID 153277604
1-(3-methoxyphenyl)-3-methylcyclohexan-1-ol
CID 60794651
(2R)-1-(3-cyanobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide
CID 95196179

Frequently Asked Questions

What is the IUPAC name of 3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile?
The IUPAC name of 3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile (CID 174479049) is 3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile.
What is the SMILES notation for 3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile?
The canonical SMILES for 3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile is CCN(C1CCCC(O)(c2cccc(C#N)c2)C1)N1CCCC1.
What is the InChIKey of 3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile?
The InChIKey is OMWCIHCSNDPLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-2-22(21-11-3-4-12-21)18-9-6-10-19(23,14-18)17-8-5-7-16(13-17)15-20/h5,7-8,13,18,23H,2-4,6,9-12,14H2,1H3.
What are the key properties of 3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile?
3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile has a molecular weight of 313.44 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[ethyl(pyrrolidin-1-yl)amino]-1-hydroxycyclohexyl]benzonitrile is sourced from PubChem (CID 174479049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).