(1S,3R,4R)-4-amino-N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-3-methoxycyclohexane-1-carboxamide

C18H25ClN2O2 — CID 154816831

IUPAC(1S,3R,4R)-4-amino-N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-3-methoxycyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)NC2(Cc3ccc(Cl)cc3)CC2)CC[C@H]1N
InChIInChI=1S/C18H25ClN2O2/c1-23-16-10-13(4-7-15(16)20)17(22)21-18(8-9-18)11-12-2-5-14(19)6-3-12/h2-3,5-6,13,15-16H,4,7-11,20H2,1H3,(H,21,22)/t13-,15+,16+/m0/s1
InChIKeyQTNINRQBQCLJPB-NUEKZKHPSA-N
MW336.86 g/mol
LogP2.67
Rot. Bonds5

About (1S,3R,4R)-4-amino-N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-3-methoxycyclohexane-1-carboxamide

(1S,3R,4R)-4-amino-N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-3-methoxycyclohexane-1-carboxamide (PubChem CID 154816831) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is (1S,3R,4R)-4-amino-N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-3-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-4-amino-N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-3-methoxycyclohexane-1-carboxamide
PubChem CID154816831
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name(1S,3R,4R)-4-amino-N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-3-methoxycyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)NC2(Cc3ccc(Cl)cc3)CC2)CC[C@H]1N
InChIInChI=1S/C18H25ClN2O2/c1-23-16-10-13(4-7-15(16)20)17(22)21-18(8-9-18)11-12-2-5-14(19)6-3-12/h2-3,5-6,13,15-16H,4,7-11,20H2,1H3,(H,21,22)/t13-,15+,16+/m0/s1
InChIKeyQTNINRQBQCLJPB-NUEKZKHPSA-N
XLogP2.67
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,3R,4R)-4-amino-N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-3-methoxycyclohexane-1-carboxamide with MolForge

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Related Compounds

rel-(1S,3R,4R)-4-amino-N-(3-chloro-4-fluorobenzyl)-3-propoxycyclohexanecarboxamide hydrochloride
CID 154818653
rel-(1S,3R,4R)-4-amino-N-(2-chloro-4-fluorobenzyl)-3-methoxycyclohexanecarboxamide hydrochloride
CID 154820869
rel-(1S,3S,4S)-4-{[(2-chloro-4-fluorophenyl)acetyl]amino}-N-cyclopropyl-3-hydroxycyclohexanecarboxamide
CID 156586378
(2S)-2-(4-chlorophenyl)-3-[(4-methoxycyclohexyl)amino]propanamide
CID 67518932
(2R,4S,5S)-5-amino-2-[(4-chlorophenyl)methyl]-6-cyclohexyl-4-hydroxy-N-methylhexanamide;hydrochloride
CID 67947852
(2R,4S,5S)-5-amino-6-(4-chlorophenyl)-4-hydroxy-N-methyl-2-(2-methylpropyl)hexanamide
CID 68898649
(2R,4S,5S)-5-amino-6-(4-chlorophenyl)-2-(cyclohexylmethyl)-4-hydroxy-N-methylhexanamide
CID 68900067
(5S)-5-amino-2-[(4-chlorophenyl)methyl]-6-cyclohexyl-4-hydroxy-N-methylhexanamide;hydrochloride
CID 174518628
(2R,4S,5S)-5-amino-2-[(4-chlorophenyl)methyl]-6-cyclohexyl-4-hydroxy-N-methylhexanamide
CID 15708335
N-[2-(4-aminocyclohexyl)oxyethyl]-2-(4-chlorophenyl)acetamide
CID 63871131
rel-(1S,3R,4R)-4-amino-N-(3-phenylpropyl)-3-propoxycyclohexanecarboxamide hydrochloride
CID 154817706
rel-(1S,3R,4R)-4-amino-N-(2-chlorobenzyl)-N-cyclopropyl-3-methoxycyclohexanecarboxamide hydrochloride
CID 154823092

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-4-amino-N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-3-methoxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-4-amino-N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-3-methoxycyclohexane-1-carboxamide (CID 154816831) is (1S,3R,4R)-4-amino-N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-3-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-4-amino-N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-3-methoxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-4-amino-N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-3-methoxycyclohexane-1-carboxamide is CO[C@@H]1C[C@@H](C(=O)NC2(Cc3ccc(Cl)cc3)CC2)CC[C@H]1N.
What is the InChIKey of (1S,3R,4R)-4-amino-N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-3-methoxycyclohexane-1-carboxamide?
The InChIKey is QTNINRQBQCLJPB-NUEKZKHPSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-23-16-10-13(4-7-15(16)20)17(22)21-18(8-9-18)11-12-2-5-14(19)6-3-12/h2-3,5-6,13,15-16H,4,7-11,20H2,1H3,(H,21,22)/t13-,15+,16+/m0/s1.
What are the key properties of (1S,3R,4R)-4-amino-N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-3-methoxycyclohexane-1-carboxamide?
(1S,3R,4R)-4-amino-N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-3-methoxycyclohexane-1-carboxamide has a molecular weight of 336.86 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-4-amino-N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-3-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 154816831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).