N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide

C30H31Cl2N3O2 — CID 3993970

IUPACN-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide
SMILESO=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)N2CCCC2)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C30H31Cl2N3O2/c31-23-8-10-25(27(32)19-23)29(36)33-24-9-11-28(26(20-24)30(37)35-14-4-5-15-35)34-16-12-22(13-17-34)18-21-6-2-1-3-7-21/h1-3,6-11,19-20,22H,4-5,12-18H2,(H,33,36)
InChIKeyZOMDBTLGMHWKEA-UHFFFAOYSA-N
MW536.50 g/mol
LogP6.94
Rot. Bonds6

About N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide

N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide (PubChem CID 3993970) has the molecular formula C30H31Cl2N3O2 and a molecular weight of 536.50 g/mol. Its IUPAC name is N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide
PubChem CID3993970
Molecular FormulaC30H31Cl2N3O2
Molecular Weight536.50 g/mol
Exact Mass535.18
IUPAC NameN-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide
SMILESO=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)N2CCCC2)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C30H31Cl2N3O2/c31-23-8-10-25(27(32)19-23)29(36)33-24-9-11-28(26(20-24)30(37)35-14-4-5-15-35)34-16-12-22(13-17-34)18-21-6-2-1-3-7-21/h1-3,6-11,19-20,22H,4-5,12-18H2,(H,33,36)
InChIKeyZOMDBTLGMHWKEA-UHFFFAOYSA-N
XLogP6.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.50
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1054019
N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-chloroacetamide
CID 1054008
N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-2-phenylacetamide
CID 42751196
2-(4-benzylpiperidin-1-yl)-5-[(2,4-dichlorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98420900
N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]propanamide
CID 1063832
1-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2-fluorophenyl)urea
CID 1054391
2-chloro-N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide
CID 1063788
N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide
CID 4014189
2-(4-benzylpiperidin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 1063922
N-[4-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidine-1-carbonyl)phenyl]-4-fluorobenzamide
CID 4209218
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,4-dichlorobenzamide
CID 3338645
2-(4-benzylpiperidin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 5219081

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide?
The IUPAC name of N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide (CID 3993970) is N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide is O=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)N2CCCC2)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide?
The InChIKey is ZOMDBTLGMHWKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O2/c31-23-8-10-25(27(32)19-23)29(36)33-24-9-11-28(26(20-24)30(37)35-14-4-5-15-35)34-16-12-22(13-17-34)18-21-6-2-1-3-7-21/h1-3,6-11,19-20,22H,4-5,12-18H2,(H,33,36).
What are the key properties of N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide?
N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide has a molecular weight of 536.50 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 3993970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).