N-[4-(4-benzylpiperazin-1-yl)-3-(morpholine-4-carbonyl)phenyl]-2-chlorobenzamide

C29H31ClN4O3 — CID 42679896

IUPACN-[4-(4-benzylpiperazin-1-yl)-3-(morpholine-4-carbonyl)phenyl]-2-chlorobenzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(C(=O)N2CCOCC2)c1)c1ccccc1Cl
InChIInChI=1S/C29H31ClN4O3/c30-26-9-5-4-8-24(26)28(35)31-23-10-11-27(25(20-23)29(36)34-16-18-37-19-17-34)33-14-12-32(13-15-33)21-22-6-2-1-3-7-22/h1-11,20H,12-19,21H2,(H,31,35)
InChIKeyBENFVRBWAXDCKB-UHFFFAOYSA-N
MW519.05 g/mol
LogP4.39
Rot. Bonds6

About N-[4-(4-benzylpiperazin-1-yl)-3-(morpholine-4-carbonyl)phenyl]-2-chlorobenzamide

N-[4-(4-benzylpiperazin-1-yl)-3-(morpholine-4-carbonyl)phenyl]-2-chlorobenzamide (PubChem CID 42679896) has the molecular formula C29H31ClN4O3 and a molecular weight of 519.05 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)-3-(morpholine-4-carbonyl)phenyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)-3-(morpholine-4-carbonyl)phenyl]-2-chlorobenzamide
PubChem CID42679896
Molecular FormulaC29H31ClN4O3
Molecular Weight519.05 g/mol
Exact Mass518.21
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)-3-(morpholine-4-carbonyl)phenyl]-2-chlorobenzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(C(=O)N2CCOCC2)c1)c1ccccc1Cl
InChIInChI=1S/C29H31ClN4O3/c30-26-9-5-4-8-24(26)28(35)31-23-10-11-27(25(20-23)29(36)34-16-18-37-19-17-34)33-14-12-32(13-15-33)21-22-6-2-1-3-7-22/h1-11,20H,12-19,21H2,(H,31,35)
InChIKeyBENFVRBWAXDCKB-UHFFFAOYSA-N
XLogP4.39
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.05
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide
CID 42679914
2-chloro-N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide
CID 1063788
2-(4-benzylpiperazin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-methoxypropyl)benzamide
CID 42752940
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide
CID 42678325
4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide
CID 42678327
5-[(2-chlorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-ylbenzamide
CID 1063900
2-(4-benzylpiperidin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 1063922
5-benzamido-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]benzoic acid
CID 46363252
2-(4-benzylpiperidin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 5219081
N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide
CID 3993970
2-(4-benzylpiperazin-1-yl)-5-[(4-ethylbenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 1063963
4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-cyclohexylpiperazine-1-carboxamide
CID 42678923

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)-3-(morpholine-4-carbonyl)phenyl]-2-chlorobenzamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)-3-(morpholine-4-carbonyl)phenyl]-2-chlorobenzamide (CID 42679896) is N-[4-(4-benzylpiperazin-1-yl)-3-(morpholine-4-carbonyl)phenyl]-2-chlorobenzamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)-3-(morpholine-4-carbonyl)phenyl]-2-chlorobenzamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)-3-(morpholine-4-carbonyl)phenyl]-2-chlorobenzamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(C(=O)N2CCOCC2)c1)c1ccccc1Cl.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)-3-(morpholine-4-carbonyl)phenyl]-2-chlorobenzamide?
The InChIKey is BENFVRBWAXDCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O3/c30-26-9-5-4-8-24(26)28(35)31-23-10-11-27(25(20-23)29(36)34-16-18-37-19-17-34)33-14-12-32(13-15-33)21-22-6-2-1-3-7-22/h1-11,20H,12-19,21H2,(H,31,35).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)-3-(morpholine-4-carbonyl)phenyl]-2-chlorobenzamide?
N-[4-(4-benzylpiperazin-1-yl)-3-(morpholine-4-carbonyl)phenyl]-2-chlorobenzamide has a molecular weight of 519.05 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)-3-(morpholine-4-carbonyl)phenyl]-2-chlorobenzamide is sourced from PubChem (CID 42679896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).