N,N-diethyl-4-[(S)-[3-[(2-phenylacetyl)amino]phenyl]-piperazin-1-ylmethyl]benzamide

C30H36N4O2 — CID 10345250

IUPACN,N-diethyl-4-[(S)-[3-[(2-phenylacetyl)amino]phenyl]-piperazin-1-ylmethyl]benzamide
SMILESCCN(CC)C(=O)c1ccc([C@@H](c2cccc(NC(=O)Cc3ccccc3)c2)N2CCNCC2)cc1
InChIInChI=1S/C30H36N4O2/c1-3-33(4-2)30(36)25-15-13-24(14-16-25)29(34-19-17-31-18-20-34)26-11-8-12-27(22-26)32-28(35)21-23-9-6-5-7-10-23/h5-16,22,29,31H,3-4,17-21H2,1-2H3,(H,32,35)/t29-/m0/s1
InChIKeyNBDQESVNEKWQSX-LJAQVGFWSA-N
MW484.64 g/mol
LogP4.34
Rot. Bonds9

About N,N-diethyl-4-[(S)-[3-[(2-phenylacetyl)amino]phenyl]-piperazin-1-ylmethyl]benzamide

N,N-diethyl-4-[(S)-[3-[(2-phenylacetyl)amino]phenyl]-piperazin-1-ylmethyl]benzamide (PubChem CID 10345250) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is N,N-diethyl-4-[(S)-[3-[(2-phenylacetyl)amino]phenyl]-piperazin-1-ylmethyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(S)-[3-[(2-phenylacetyl)amino]phenyl]-piperazin-1-ylmethyl]benzamide
PubChem CID10345250
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC NameN,N-diethyl-4-[(S)-[3-[(2-phenylacetyl)amino]phenyl]-piperazin-1-ylmethyl]benzamide
SMILESCCN(CC)C(=O)c1ccc([C@@H](c2cccc(NC(=O)Cc3ccccc3)c2)N2CCNCC2)cc1
InChIInChI=1S/C30H36N4O2/c1-3-33(4-2)30(36)25-15-13-24(14-16-25)29(34-19-17-31-18-20-34)26-11-8-12-27(22-26)32-28(35)21-23-9-6-5-7-10-23/h5-16,22,29,31H,3-4,17-21H2,1-2H3,(H,32,35)/t29-/m0/s1
InChIKeyNBDQESVNEKWQSX-LJAQVGFWSA-N
XLogP4.34
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate
CID 58928490
ethyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-piperazin-1-ylmethyl]phenyl]carbamate
CID 11669323
4-[(R)-[3-(cyclopentylamino)phenyl]-piperazin-1-ylmethyl]-N,N-diethylbenzamide
CID 10410679
N,N-diethyl-4-[[3-(N-ethylanilino)phenyl]-piperazin-1-ylmethyl]benzamide
CID 69341375
N,N-diethyl-4-[(4-methylphenyl)-piperazin-1-ylmethyl]benzamide
CID 10618862
4-[[4-(diethylcarbamoyl)phenyl]-[3-(methoxycarbonylamino)phenyl]methyl]piperazine-1-carboxylic acid
CID 67244845
4-[(4-chlorophenyl)-piperazin-1-ylmethyl]-N,N-diethylbenzamide
CID 10786358
methyl N-[3-[(S)-[4-(diethylcarbamoyl)phenyl]-(4-propylpiperazin-1-yl)methyl]phenyl]carbamate
CID 11712442
4-[(4-acetylpiperazin-1-yl)-phenylmethyl]-N,N-diethylbenzamide
CID 10691980
N,N-diethyl-4-[(R)-phenyl-(4-propylpiperazin-1-yl)methyl]benzamide
CID 173193948
methyl N-[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl]-N-methylcarbamate;methyl N-[3-[[4-(diethylcarbamoyl)phenyl]-(4-methylpiperazin-1-yl)methyl]phenyl]carbamate
CID 157230546
methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
CID 58928477

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(S)-[3-[(2-phenylacetyl)amino]phenyl]-piperazin-1-ylmethyl]benzamide?
The IUPAC name of N,N-diethyl-4-[(S)-[3-[(2-phenylacetyl)amino]phenyl]-piperazin-1-ylmethyl]benzamide (CID 10345250) is N,N-diethyl-4-[(S)-[3-[(2-phenylacetyl)amino]phenyl]-piperazin-1-ylmethyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[(S)-[3-[(2-phenylacetyl)amino]phenyl]-piperazin-1-ylmethyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[(S)-[3-[(2-phenylacetyl)amino]phenyl]-piperazin-1-ylmethyl]benzamide is CCN(CC)C(=O)c1ccc([C@@H](c2cccc(NC(=O)Cc3ccccc3)c2)N2CCNCC2)cc1.
What is the InChIKey of N,N-diethyl-4-[(S)-[3-[(2-phenylacetyl)amino]phenyl]-piperazin-1-ylmethyl]benzamide?
The InChIKey is NBDQESVNEKWQSX-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-3-33(4-2)30(36)25-15-13-24(14-16-25)29(34-19-17-31-18-20-34)26-11-8-12-27(22-26)32-28(35)21-23-9-6-5-7-10-23/h5-16,22,29,31H,3-4,17-21H2,1-2H3,(H,32,35)/t29-/m0/s1.
What are the key properties of N,N-diethyl-4-[(S)-[3-[(2-phenylacetyl)amino]phenyl]-piperazin-1-ylmethyl]benzamide?
N,N-diethyl-4-[(S)-[3-[(2-phenylacetyl)amino]phenyl]-piperazin-1-ylmethyl]benzamide has a molecular weight of 484.64 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(S)-[3-[(2-phenylacetyl)amino]phenyl]-piperazin-1-ylmethyl]benzamide is sourced from PubChem (CID 10345250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).