N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide

C23H31N3O2 — CID 7496411

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1
InChIInChI=1S/C23H31N3O2/c1-4-28-21-13-9-19(10-14-21)23(27)24-17-22(26-15-5-6-16-26)18-7-11-20(12-8-18)25(2)3/h7-14,22H,4-6,15-17H2,1-3H3,(H,24,27)/t22-/m1/s1
InChIKeyDBOIRFOIHXNNHH-JOCHJYFZSA-N
MW381.52 g/mol
LogP3.72
Rot. Bonds8

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide (PubChem CID 7496411) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide
PubChem CID7496411
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1
InChIInChI=1S/C23H31N3O2/c1-4-28-21-13-9-19(10-14-21)23(27)24-17-22(26-15-5-6-16-26)18-7-11-20(12-8-18)25(2)3/h7-14,22H,4-6,15-17H2,1-3H3,(H,24,27)/t22-/m1/s1
InChIKeyDBOIRFOIHXNNHH-JOCHJYFZSA-N
XLogP3.72
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4827588
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-4-ethoxybenzamide
CID 27652339
N-[2-(4-ethoxyphenyl)-2-piperidin-1-ylethyl]-4-methylbenzamide
CID 112503883
N-[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide
CID 35574265
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-ethoxyphenyl)oxamide
CID 18583616
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-ethoxybenzamide
CID 27652351
3-[2-(4-ethoxyphenyl)-2-piperidin-1-ylethyl]-1,1-dimethylurea
CID 112503903
ethyl N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]carbamate
CID 43956135
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-4-methoxybenzamide
CID 7496625
4-(dimethylamino)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005778
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4,5-trimethoxybenzamide
CID 7496210
4-ethoxy-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931313

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide (CID 7496411) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide?
The InChIKey is DBOIRFOIHXNNHH-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-4-28-21-13-9-19(10-14-21)23(27)24-17-22(26-15-5-6-16-26)18-7-11-20(12-8-18)25(2)3/h7-14,22H,4-6,15-17H2,1-3H3,(H,24,27)/t22-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide has a molecular weight of 381.52 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-ethoxybenzamide is sourced from PubChem (CID 7496411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).