N-[(1R,3S)-3-aminocyclohexyl]-2-[(2-chlorophenyl)methoxy]-N-ethylbenzamide

C22H27ClN2O2 — CID 72545489

IUPACN-[(1R,3S)-3-aminocyclohexyl]-2-[(2-chlorophenyl)methoxy]-N-ethylbenzamide
SMILESCCN(C(=O)c1ccccc1OCc1ccccc1Cl)[C@@H]1CCC[C@H](N)C1
InChIInChI=1S/C22H27ClN2O2/c1-2-25(18-10-7-9-17(24)14-18)22(26)19-11-4-6-13-21(19)27-15-16-8-3-5-12-20(16)23/h3-6,8,11-13,17-18H,2,7,9-10,14-15,24H2,1H3/t17-,18+/m0/s1
InChIKeyMEZSPRSWKZUORF-ZWKOTPCHSA-N
MW386.92 g/mol
LogP4.65
Rot. Bonds6

About N-[(1R,3S)-3-aminocyclohexyl]-2-[(2-chlorophenyl)methoxy]-N-ethylbenzamide

N-[(1R,3S)-3-aminocyclohexyl]-2-[(2-chlorophenyl)methoxy]-N-ethylbenzamide (PubChem CID 72545489) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is N-[(1R,3S)-3-aminocyclohexyl]-2-[(2-chlorophenyl)methoxy]-N-ethylbenzamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-aminocyclohexyl]-2-[(2-chlorophenyl)methoxy]-N-ethylbenzamide
PubChem CID72545489
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC NameN-[(1R,3S)-3-aminocyclohexyl]-2-[(2-chlorophenyl)methoxy]-N-ethylbenzamide
SMILESCCN(C(=O)c1ccccc1OCc1ccccc1Cl)[C@@H]1CCC[C@H](N)C1
InChIInChI=1S/C22H27ClN2O2/c1-2-25(18-10-7-9-17(24)14-18)22(26)19-11-4-6-13-21(19)27-15-16-8-3-5-12-20(16)23/h3-6,8,11-13,17-18H,2,7,9-10,14-15,24H2,1H3/t17-,18+/m0/s1
InChIKeyMEZSPRSWKZUORF-ZWKOTPCHSA-N
XLogP4.65
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-aminocyclohexyl]-2-[(2-chlorophenyl)methoxy]-N-ethylbenzamide?
The IUPAC name of N-[(1R,3S)-3-aminocyclohexyl]-2-[(2-chlorophenyl)methoxy]-N-ethylbenzamide (CID 72545489) is N-[(1R,3S)-3-aminocyclohexyl]-2-[(2-chlorophenyl)methoxy]-N-ethylbenzamide.
What is the SMILES notation for N-[(1R,3S)-3-aminocyclohexyl]-2-[(2-chlorophenyl)methoxy]-N-ethylbenzamide?
The canonical SMILES for N-[(1R,3S)-3-aminocyclohexyl]-2-[(2-chlorophenyl)methoxy]-N-ethylbenzamide is CCN(C(=O)c1ccccc1OCc1ccccc1Cl)[C@@H]1CCC[C@H](N)C1.
What is the InChIKey of N-[(1R,3S)-3-aminocyclohexyl]-2-[(2-chlorophenyl)methoxy]-N-ethylbenzamide?
The InChIKey is MEZSPRSWKZUORF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-2-25(18-10-7-9-17(24)14-18)22(26)19-11-4-6-13-21(19)27-15-16-8-3-5-12-20(16)23/h3-6,8,11-13,17-18H,2,7,9-10,14-15,24H2,1H3/t17-,18+/m0/s1.
What are the key properties of N-[(1R,3S)-3-aminocyclohexyl]-2-[(2-chlorophenyl)methoxy]-N-ethylbenzamide?
N-[(1R,3S)-3-aminocyclohexyl]-2-[(2-chlorophenyl)methoxy]-N-ethylbenzamide has a molecular weight of 386.92 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-aminocyclohexyl]-2-[(2-chlorophenyl)methoxy]-N-ethylbenzamide is sourced from PubChem (CID 72545489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).