[(3R,4S)-4-[(2-chlorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone

C17H23ClN2O — CID 96513589

IUPAC[(3R,4S)-4-[(2-chlorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone
SMILESC[C@@H]1CN(C(=O)C2CC2)CC[C@@H]1NCc1ccccc1Cl
InChIInChI=1S/C17H23ClN2O/c1-12-11-20(17(21)13-6-7-13)9-8-16(12)19-10-14-4-2-3-5-15(14)18/h2-5,12-13,16,19H,6-11H2,1H3/t12-,16+/m1/s1
InChIKeyJIYOVAYKOHNFAO-WBMJQRKESA-N
MW306.84 g/mol
LogP3.08
Rot. Bonds4

About [(3R,4S)-4-[(2-chlorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone

[(3R,4S)-4-[(2-chlorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone (PubChem CID 96513589) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is [(3R,4S)-4-[(2-chlorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3R,4S)-4-[(2-chlorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone
PubChem CID96513589
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name[(3R,4S)-4-[(2-chlorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone
SMILESC[C@@H]1CN(C(=O)C2CC2)CC[C@@H]1NCc1ccccc1Cl
InChIInChI=1S/C17H23ClN2O/c1-12-11-20(17(21)13-6-7-13)9-8-16(12)19-10-14-4-2-3-5-15(14)18/h2-5,12-13,16,19H,6-11H2,1H3/t12-,16+/m1/s1
InChIKeyJIYOVAYKOHNFAO-WBMJQRKESA-N
XLogP3.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]-cyclopropylmethanone
CID 96513555
[(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone
CID 96513568
cyclopropyl-[3-methyl-4-(3-phenylprop-2-enylamino)piperidin-1-yl]methanone
CID 71927484
cyclopropyl-[(3R,4R)-4-[(4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone
CID 97024595
cyclopropyl-[(3S,4S)-3-methyl-4-[(1-methylbenzimidazol-2-yl)methylamino]piperidin-1-yl]methanone
CID 96513528
cyclopropyl-[(3R,4R)-3-ethyl-4-[(2-fluorophenyl)methylamino]piperidin-1-yl]methanone
CID 97097565
cyclopropyl-[(3R,4R)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]methanone
CID 96513611
cyclopropyl-[(3R,4R)-3-methyl-4-[(4-propoxyphenyl)methylamino]piperidin-1-yl]methanone
CID 97027957
cyclopropyl-[(3S,4R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylpiperidin-1-yl]methanone
CID 97024600
N-[(2-chlorophenyl)methyl]-2-methylcyclohexan-1-amine
CID 43079937
N-[(2-chlorophenyl)methyl]-2-methylcyclopropan-1-amine
CID 62397679
methyl (3S,4R)-4-(benzylamino)-3-methylpiperidine-1-carboxylate
CID 58075022

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[(2-chlorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3R,4S)-4-[(2-chlorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone (CID 96513589) is [(3R,4S)-4-[(2-chlorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3R,4S)-4-[(2-chlorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3R,4S)-4-[(2-chlorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone is C[C@@H]1CN(C(=O)C2CC2)CC[C@@H]1NCc1ccccc1Cl.
What is the InChIKey of [(3R,4S)-4-[(2-chlorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone?
The InChIKey is JIYOVAYKOHNFAO-WBMJQRKESA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-12-11-20(17(21)13-6-7-13)9-8-16(12)19-10-14-4-2-3-5-15(14)18/h2-5,12-13,16,19H,6-11H2,1H3/t12-,16+/m1/s1.
What are the key properties of [(3R,4S)-4-[(2-chlorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone?
[(3R,4S)-4-[(2-chlorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone has a molecular weight of 306.84 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[(2-chlorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 96513589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).