[4-[[[(1S)-3,3-dimethylcyclohexyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone

C20H30N2O — CID 95216256

IUPAC[4-[[[(1S)-3,3-dimethylcyclohexyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCC1(C)CCC[C@H](NCc2ccc(C(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C20H30N2O/c1-20(2)11-5-6-18(14-20)21-15-16-7-9-17(10-8-16)19(23)22-12-3-4-13-22/h7-10,18,21H,3-6,11-15H2,1-2H3/t18-/m0/s1
InChIKeyQJQCFTUDPAMACJ-SFHVURJKSA-N
MW314.47 g/mol
LogP3.98
Rot. Bonds4

About [4-[[[(1S)-3,3-dimethylcyclohexyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[[[(1S)-3,3-dimethylcyclohexyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 95216256) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is [4-[[[(1S)-3,3-dimethylcyclohexyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[[(1S)-3,3-dimethylcyclohexyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID95216256
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name[4-[[[(1S)-3,3-dimethylcyclohexyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCC1(C)CCC[C@H](NCc2ccc(C(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C20H30N2O/c1-20(2)11-5-6-18(14-20)21-15-16-7-9-17(10-8-16)19(23)22-12-3-4-13-22/h7-10,18,21H,3-6,11-15H2,1-2H3/t18-/m0/s1
InChIKeyQJQCFTUDPAMACJ-SFHVURJKSA-N
XLogP3.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [4-[[[(1S)-3,3-dimethylcyclohexyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

[4-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 95388370
(1S)-2,2-dichloro-1-methyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 51868895
[4-(piperidine-1-carbonyl)phenyl]methylurea
CID 51073375
N',3,3-trimethyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738399
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclopentanecarboxamide
CID 18119554
1-amino-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 119694800
1-amino-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119274102
2-[3-(methylamino)piperidin-1-yl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 119919764
(3S)-1,3-dimethyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 125167077
(4-aminophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283849
2-cyclopentyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
CID 18159694
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513

Frequently Asked Questions

What is the IUPAC name of [4-[[[(1S)-3,3-dimethylcyclohexyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[[(1S)-3,3-dimethylcyclohexyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone (CID 95216256) is [4-[[[(1S)-3,3-dimethylcyclohexyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[[(1S)-3,3-dimethylcyclohexyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[[(1S)-3,3-dimethylcyclohexyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone is CC1(C)CCC[C@H](NCc2ccc(C(=O)N3CCCC3)cc2)C1.
What is the InChIKey of [4-[[[(1S)-3,3-dimethylcyclohexyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is QJQCFTUDPAMACJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30N2O/c1-20(2)11-5-6-18(14-20)21-15-16-7-9-17(10-8-16)19(23)22-12-3-4-13-22/h7-10,18,21H,3-6,11-15H2,1-2H3/t18-/m0/s1.
What are the key properties of [4-[[[(1S)-3,3-dimethylcyclohexyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[[[(1S)-3,3-dimethylcyclohexyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 314.47 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(1S)-3,3-dimethylcyclohexyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 95216256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).