3-[(3R)-3-(cyclohexylmethyl)-4-(dimethylamino)butanoyl]-N-methoxy-N-methylbenzamide

C22H34N2O3 — CID 58246671

IUPAC3-[(3R)-3-(cyclohexylmethyl)-4-(dimethylamino)butanoyl]-N-methoxy-N-methylbenzamide
SMILESCON(C)C(=O)c1cccc(C(=O)C[C@@H](CC2CCCCC2)CN(C)C)c1
InChIInChI=1S/C22H34N2O3/c1-23(2)16-18(13-17-9-6-5-7-10-17)14-21(25)19-11-8-12-20(15-19)22(26)24(3)27-4/h8,11-12,15,17-18H,5-7,9-10,13-14,16H2,1-4H3/t18-/m1/s1
InChIKeyNDIRNYGZNYNJJB-GOSISDBHSA-N
MW374.53 g/mol
LogP4.04
Rot. Bonds9

About 3-[(3R)-3-(cyclohexylmethyl)-4-(dimethylamino)butanoyl]-N-methoxy-N-methylbenzamide

3-[(3R)-3-(cyclohexylmethyl)-4-(dimethylamino)butanoyl]-N-methoxy-N-methylbenzamide (PubChem CID 58246671) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 3-[(3R)-3-(cyclohexylmethyl)-4-(dimethylamino)butanoyl]-N-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[(3R)-3-(cyclohexylmethyl)-4-(dimethylamino)butanoyl]-N-methoxy-N-methylbenzamide
PubChem CID58246671
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name3-[(3R)-3-(cyclohexylmethyl)-4-(dimethylamino)butanoyl]-N-methoxy-N-methylbenzamide
SMILESCON(C)C(=O)c1cccc(C(=O)C[C@@H](CC2CCCCC2)CN(C)C)c1
InChIInChI=1S/C22H34N2O3/c1-23(2)16-18(13-17-9-6-5-7-10-17)14-21(25)19-11-8-12-20(15-19)22(26)24(3)27-4/h8,11-12,15,17-18H,5-7,9-10,13-14,16H2,1-4H3/t18-/m1/s1
InChIKeyNDIRNYGZNYNJJB-GOSISDBHSA-N
XLogP4.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-(cyclohexylmethyl)-4-(dimethylamino)butanoyl]-N-methoxy-N-methylbenzamide?
The IUPAC name of 3-[(3R)-3-(cyclohexylmethyl)-4-(dimethylamino)butanoyl]-N-methoxy-N-methylbenzamide (CID 58246671) is 3-[(3R)-3-(cyclohexylmethyl)-4-(dimethylamino)butanoyl]-N-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[(3R)-3-(cyclohexylmethyl)-4-(dimethylamino)butanoyl]-N-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[(3R)-3-(cyclohexylmethyl)-4-(dimethylamino)butanoyl]-N-methoxy-N-methylbenzamide is CON(C)C(=O)c1cccc(C(=O)C[C@@H](CC2CCCCC2)CN(C)C)c1.
What is the InChIKey of 3-[(3R)-3-(cyclohexylmethyl)-4-(dimethylamino)butanoyl]-N-methoxy-N-methylbenzamide?
The InChIKey is NDIRNYGZNYNJJB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-23(2)16-18(13-17-9-6-5-7-10-17)14-21(25)19-11-8-12-20(15-19)22(26)24(3)27-4/h8,11-12,15,17-18H,5-7,9-10,13-14,16H2,1-4H3/t18-/m1/s1.
What are the key properties of 3-[(3R)-3-(cyclohexylmethyl)-4-(dimethylamino)butanoyl]-N-methoxy-N-methylbenzamide?
3-[(3R)-3-(cyclohexylmethyl)-4-(dimethylamino)butanoyl]-N-methoxy-N-methylbenzamide has a molecular weight of 374.53 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-(cyclohexylmethyl)-4-(dimethylamino)butanoyl]-N-methoxy-N-methylbenzamide is sourced from PubChem (CID 58246671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).