(1S,3R,4R)-4-amino-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methoxycyclohexane-1-carboxamide

C18H25ClN2O2 — CID 154823092

IUPAC(1S,3R,4R)-4-amino-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methoxycyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)N(Cc2ccccc2Cl)C2CC2)CC[C@H]1N
InChIInChI=1S/C18H25ClN2O2/c1-23-17-10-12(6-9-16(17)20)18(22)21(14-7-8-14)11-13-4-2-3-5-15(13)19/h2-5,12,14,16-17H,6-11,20H2,1H3/t12-,16+,17+/m0/s1
InChIKeySPLMRTUCIMLHBO-JCURWCKSSA-N
MW336.86 g/mol
LogP2.97
Rot. Bonds5

About (1S,3R,4R)-4-amino-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methoxycyclohexane-1-carboxamide

(1S,3R,4R)-4-amino-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methoxycyclohexane-1-carboxamide (PubChem CID 154823092) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is (1S,3R,4R)-4-amino-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-4-amino-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methoxycyclohexane-1-carboxamide
PubChem CID154823092
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name(1S,3R,4R)-4-amino-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methoxycyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)N(Cc2ccccc2Cl)C2CC2)CC[C@H]1N
InChIInChI=1S/C18H25ClN2O2/c1-23-17-10-12(6-9-16(17)20)18(22)21(14-7-8-14)11-13-4-2-3-5-15(13)19/h2-5,12,14,16-17H,6-11,20H2,1H3/t12-,16+,17+/m0/s1
InChIKeySPLMRTUCIMLHBO-JCURWCKSSA-N
XLogP2.97
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-4-amino-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methoxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-4-amino-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methoxycyclohexane-1-carboxamide (CID 154823092) is (1S,3R,4R)-4-amino-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-4-amino-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methoxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-4-amino-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methoxycyclohexane-1-carboxamide is CO[C@@H]1C[C@@H](C(=O)N(Cc2ccccc2Cl)C2CC2)CC[C@H]1N.
What is the InChIKey of (1S,3R,4R)-4-amino-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methoxycyclohexane-1-carboxamide?
The InChIKey is SPLMRTUCIMLHBO-JCURWCKSSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-23-17-10-12(6-9-16(17)20)18(22)21(14-7-8-14)11-13-4-2-3-5-15(13)19/h2-5,12,14,16-17H,6-11,20H2,1H3/t12-,16+,17+/m0/s1.
What are the key properties of (1S,3R,4R)-4-amino-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methoxycyclohexane-1-carboxamide?
(1S,3R,4R)-4-amino-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methoxycyclohexane-1-carboxamide has a molecular weight of 336.86 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-4-amino-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 154823092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).