4-[(S)-(3-aminophenyl)-(4-methylpiperazin-1-yl)methyl]-N,N-diethylbenzamide

C23H32N4O — CID 58664222

IUPAC4-[(S)-(3-aminophenyl)-(4-methylpiperazin-1-yl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc([C@@H](c2cccc(N)c2)N2CCN(C)CC2)cc1
InChIInChI=1S/C23H32N4O/c1-4-26(5-2)23(28)19-11-9-18(10-12-19)22(20-7-6-8-21(24)17-20)27-15-13-25(3)14-16-27/h6-12,17,22H,4-5,13-16,24H2,1-3H3/t22-/m0/s1
InChIKeyYXUWDBPKUYNRKJ-QFIPXVFZSA-N
MW380.54 g/mol
LogP3.09
Rot. Bonds6

About 4-[(S)-(3-aminophenyl)-(4-methylpiperazin-1-yl)methyl]-N,N-diethylbenzamide

4-[(S)-(3-aminophenyl)-(4-methylpiperazin-1-yl)methyl]-N,N-diethylbenzamide (PubChem CID 58664222) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 4-[(S)-(3-aminophenyl)-(4-methylpiperazin-1-yl)methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(S)-(3-aminophenyl)-(4-methylpiperazin-1-yl)methyl]-N,N-diethylbenzamide
PubChem CID58664222
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name4-[(S)-(3-aminophenyl)-(4-methylpiperazin-1-yl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc([C@@H](c2cccc(N)c2)N2CCN(C)CC2)cc1
InChIInChI=1S/C23H32N4O/c1-4-26(5-2)23(28)19-11-9-18(10-12-19)22(20-7-6-8-21(24)17-20)27-15-13-25(3)14-16-27/h6-12,17,22H,4-5,13-16,24H2,1-3H3/t22-/m0/s1
InChIKeyYXUWDBPKUYNRKJ-QFIPXVFZSA-N
XLogP3.09
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(R)-(3-aminophenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide
CID 10319981
N,N-diethyl-4-[(R)-phenyl-(4-propylpiperazin-1-yl)methyl]benzamide
CID 173193948
4-[(4-acetylpiperazin-1-yl)-phenylmethyl]-N,N-diethylbenzamide
CID 10691980
methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-(4-propylpiperazin-1-yl)methyl]phenyl]carbamate
CID 11712442
N,N-diethyl-4-[(R)-[4-(2-methoxyethyl)piperazin-1-yl]-[3-(propylamino)phenyl]methyl]benzamide
CID 10389834
N,N-diethyl-4-[[3-(N-ethylanilino)phenyl]-piperazin-1-ylmethyl]benzamide
CID 69341375
[3-[[4-(diethylcarbamoyl)phenyl]-(4-ethylpiperazin-1-yl)methyl]phenyl] N-ethylcarbamate
CID 91007459
N,N-diethyl-4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(3-methylphenyl)methyl]benzamide
CID 67967833
4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid
CID 67244845
ethyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate
CID 11669323
N,N-diethyl-4-[(4-methylphenyl)-piperazin-1-ylmethyl]benzamide
CID 10618862
methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate
CID 58928490

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(3-aminophenyl)-(4-methylpiperazin-1-yl)methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[(S)-(3-aminophenyl)-(4-methylpiperazin-1-yl)methyl]-N,N-diethylbenzamide (CID 58664222) is 4-[(S)-(3-aminophenyl)-(4-methylpiperazin-1-yl)methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(S)-(3-aminophenyl)-(4-methylpiperazin-1-yl)methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(S)-(3-aminophenyl)-(4-methylpiperazin-1-yl)methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc([C@@H](c2cccc(N)c2)N2CCN(C)CC2)cc1.
What is the InChIKey of 4-[(S)-(3-aminophenyl)-(4-methylpiperazin-1-yl)methyl]-N,N-diethylbenzamide?
The InChIKey is YXUWDBPKUYNRKJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H32N4O/c1-4-26(5-2)23(28)19-11-9-18(10-12-19)22(20-7-6-8-21(24)17-20)27-15-13-25(3)14-16-27/h6-12,17,22H,4-5,13-16,24H2,1-3H3/t22-/m0/s1.
What are the key properties of 4-[(S)-(3-aminophenyl)-(4-methylpiperazin-1-yl)methyl]-N,N-diethylbenzamide?
4-[(S)-(3-aminophenyl)-(4-methylpiperazin-1-yl)methyl]-N,N-diethylbenzamide has a molecular weight of 380.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(3-aminophenyl)-(4-methylpiperazin-1-yl)methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 58664222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).