N-[(1S,3R)-3-aminocyclohexyl]-2-[(4-chlorophenyl)methoxy]-N-ethylbenzamide

C22H27ClN2O2 — CID 72545745

IUPACN-[(1S,3R)-3-aminocyclohexyl]-2-[(4-chlorophenyl)methoxy]-N-ethylbenzamide
SMILESCCN(C(=O)c1ccccc1OCc1ccc(Cl)cc1)[C@H]1CCC[C@@H](N)C1
InChIInChI=1S/C22H27ClN2O2/c1-2-25(19-7-5-6-18(24)14-19)22(26)20-8-3-4-9-21(20)27-15-16-10-12-17(23)13-11-16/h3-4,8-13,18-19H,2,5-7,14-15,24H2,1H3/t18-,19+/m1/s1
InChIKeyQXCUMEVOECPFAM-MOPGFXCFSA-N
MW386.92 g/mol
LogP4.65
Rot. Bonds6

About N-[(1S,3R)-3-aminocyclohexyl]-2-[(4-chlorophenyl)methoxy]-N-ethylbenzamide

N-[(1S,3R)-3-aminocyclohexyl]-2-[(4-chlorophenyl)methoxy]-N-ethylbenzamide (PubChem CID 72545745) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is N-[(1S,3R)-3-aminocyclohexyl]-2-[(4-chlorophenyl)methoxy]-N-ethylbenzamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-aminocyclohexyl]-2-[(4-chlorophenyl)methoxy]-N-ethylbenzamide
PubChem CID72545745
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC NameN-[(1S,3R)-3-aminocyclohexyl]-2-[(4-chlorophenyl)methoxy]-N-ethylbenzamide
SMILESCCN(C(=O)c1ccccc1OCc1ccc(Cl)cc1)[C@H]1CCC[C@@H](N)C1
InChIInChI=1S/C22H27ClN2O2/c1-2-25(19-7-5-6-18(24)14-19)22(26)20-8-3-4-9-21(20)27-15-16-10-12-17(23)13-11-16/h3-4,8-13,18-19H,2,5-7,14-15,24H2,1H3/t18-,19+/m1/s1
InChIKeyQXCUMEVOECPFAM-MOPGFXCFSA-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-[(1S,3R)-3-aminocyclohexyl]-2-[(4-chlorophenyl)methoxy]-N-ethylbenzamide?
The IUPAC name of N-[(1S,3R)-3-aminocyclohexyl]-2-[(4-chlorophenyl)methoxy]-N-ethylbenzamide (CID 72545745) is N-[(1S,3R)-3-aminocyclohexyl]-2-[(4-chlorophenyl)methoxy]-N-ethylbenzamide.
What is the SMILES notation for N-[(1S,3R)-3-aminocyclohexyl]-2-[(4-chlorophenyl)methoxy]-N-ethylbenzamide?
The canonical SMILES for N-[(1S,3R)-3-aminocyclohexyl]-2-[(4-chlorophenyl)methoxy]-N-ethylbenzamide is CCN(C(=O)c1ccccc1OCc1ccc(Cl)cc1)[C@H]1CCC[C@@H](N)C1.
What is the InChIKey of N-[(1S,3R)-3-aminocyclohexyl]-2-[(4-chlorophenyl)methoxy]-N-ethylbenzamide?
The InChIKey is QXCUMEVOECPFAM-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-2-25(19-7-5-6-18(24)14-19)22(26)20-8-3-4-9-21(20)27-15-16-10-12-17(23)13-11-16/h3-4,8-13,18-19H,2,5-7,14-15,24H2,1H3/t18-,19+/m1/s1.
What are the key properties of N-[(1S,3R)-3-aminocyclohexyl]-2-[(4-chlorophenyl)methoxy]-N-ethylbenzamide?
N-[(1S,3R)-3-aminocyclohexyl]-2-[(4-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-[(1S,3R)-3-aminocyclohexyl]-2-[(4-chlorophenyl)methoxy]-N-ethylbenzamide is sourced from PubChem (CID 72545745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).