N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[2-ethoxyethoxy(phenyl)methyl]benzamide

C28H40N2O3 — CID 67190776

IUPACN-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[2-ethoxyethoxy(phenyl)methyl]benzamide
SMILESCCOCCOC(c1ccccc1)c1cccc(C(=O)N[C@H](CNC)CC2CCCCC2)c1
InChIInChI=1S/C28H40N2O3/c1-3-32-17-18-33-27(23-13-8-5-9-14-23)24-15-10-16-25(20-24)28(31)30-26(21-29-2)19-22-11-6-4-7-12-22/h5,8-10,13-16,20,22,26-27,29H,3-4,6-7,11-12,17-19,21H2,1-2H3,(H,30,31)/t26-,27?/m0/s1
InChIKeyQASUSJOOFFMMDE-QBHOUYDASA-N
MW452.64 g/mol
LogP5.12
Rot. Bonds13

About N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[2-ethoxyethoxy(phenyl)methyl]benzamide

N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[2-ethoxyethoxy(phenyl)methyl]benzamide (PubChem CID 67190776) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[2-ethoxyethoxy(phenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[2-ethoxyethoxy(phenyl)methyl]benzamide
PubChem CID67190776
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC NameN-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[2-ethoxyethoxy(phenyl)methyl]benzamide
SMILESCCOCCOC(c1ccccc1)c1cccc(C(=O)N[C@H](CNC)CC2CCCCC2)c1
InChIInChI=1S/C28H40N2O3/c1-3-32-17-18-33-27(23-13-8-5-9-14-23)24-15-10-16-25(20-24)28(31)30-26(21-29-2)19-22-11-6-4-7-12-22/h5,8-10,13-16,20,22,26-27,29H,3-4,6-7,11-12,17-19,21H2,1-2H3,(H,30,31)/t26-,27?/m0/s1
InChIKeyQASUSJOOFFMMDE-QBHOUYDASA-N
XLogP5.12
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(cyclohexylmethyl)-1-[3-[(S)-3-ethoxypropoxy(phenyl)methyl]phenyl]-4-(methylamino)butan-1-one
CID 58246655
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-5-methoxy-1-phenylpentyl]benzamide
CID 67190814
2-[(R)-(3-chlorophenyl)-[3-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
CID 25183940
N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(E)-5-ethoxy-1-phenylpent-1-enyl]piperidine-1-carboxamide
CID 67191387
methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 75068159
(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[3-ethoxypropoxy-(3-fluorophenyl)methyl]piperidine-1-carboxamide
CID 67190425
(3R)-3-[(R)-(3-chlorophenyl)-(3-ethoxypropoxy)methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67189405
(3Z,5E,7Z)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-7-[(S)-3-methoxypropoxy(phenyl)methyl]-2-methyl-1,2,8,9,10,10a-hexahydrocyclopenta[b]azonine-5-carboxamide
CID 143215164
(3R)-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1R)-4-ethoxy-1-hydroxy-1-phenylbutyl]piperidine-1-carboxamide
CID 68708164
N-[(2R)-1-cyclohexyl-3-[[(2R)-1-(methylamino)hexan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide
CID 10295753
N-[(2S)-1-cyclohexyl-3-[[(2S)-1-(methylamino)hexan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide
CID 10273736
5-cyclohexyl-4-[[3-(dimethylcarbamoyl)benzoyl]amino]pentanoic acid
CID 122056899

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[2-ethoxyethoxy(phenyl)methyl]benzamide?
The IUPAC name of N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[2-ethoxyethoxy(phenyl)methyl]benzamide (CID 67190776) is N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[2-ethoxyethoxy(phenyl)methyl]benzamide.
What is the SMILES notation for N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[2-ethoxyethoxy(phenyl)methyl]benzamide?
The canonical SMILES for N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[2-ethoxyethoxy(phenyl)methyl]benzamide is CCOCCOC(c1ccccc1)c1cccc(C(=O)N[C@H](CNC)CC2CCCCC2)c1.
What is the InChIKey of N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[2-ethoxyethoxy(phenyl)methyl]benzamide?
The InChIKey is QASUSJOOFFMMDE-QBHOUYDASA-N. The full InChI is InChI=1S/C28H40N2O3/c1-3-32-17-18-33-27(23-13-8-5-9-14-23)24-15-10-16-25(20-24)28(31)30-26(21-29-2)19-22-11-6-4-7-12-22/h5,8-10,13-16,20,22,26-27,29H,3-4,6-7,11-12,17-19,21H2,1-2H3,(H,30,31)/t26-,27?/m0/s1.
What are the key properties of N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[2-ethoxyethoxy(phenyl)methyl]benzamide?
N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[2-ethoxyethoxy(phenyl)methyl]benzamide has a molecular weight of 452.64 g/mol, XLogP of 5.12, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[2-ethoxyethoxy(phenyl)methyl]benzamide is sourced from PubChem (CID 67190776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).