4-benzhydryl-N-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxamide

C27H30ClN3O2 — CID 108883363

IUPAC4-benzhydryl-N-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxamide
SMILESO=C(NCCCOc1ccccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30ClN3O2/c28-24-14-7-8-15-25(24)33-21-9-16-29-27(32)31-19-17-30(18-20-31)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,29,32)
InChIKeyDEHOLBZXUJSLRL-UHFFFAOYSA-N
MW464.01 g/mol
LogP5.23
Rot. Bonds8

About 4-benzhydryl-N-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxamide

4-benzhydryl-N-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxamide (PubChem CID 108883363) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 4-benzhydryl-N-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzhydryl-N-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxamide
PubChem CID108883363
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC Name4-benzhydryl-N-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxamide
SMILESO=C(NCCCOc1ccccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30ClN3O2/c28-24-14-7-8-15-25(24)33-21-9-16-29-27(32)31-19-17-30(18-20-31)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,29,32)
InChIKeyDEHOLBZXUJSLRL-UHFFFAOYSA-N
XLogP5.23
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chlorophenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112970539
4-benzhydryl-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 46100871
N-benzyl-4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92767870
4-benzhydryl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 108867265
4-benzhydryl-N-[2-(4-bromophenyl)ethyl]piperazine-1-carboxamide
CID 108902253
4-benzhydryl-N-(3-hydroxy-2-oxopropyl)piperazine-1-carboxamide
CID 167594860
ethyl 1-[3-(2-chlorophenoxy)propylcarbamoyl]piperidine-3-carboxylate
CID 108883477
7-[[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid
CID 175151385
N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92768403
4-(benzenesulfonyl)-N-[3-(4-bromo-2-chlorophenoxy)propyl]piperazine-1-carboxamide
CID 108882635
N-[2-(2-bromophenoxy)ethyl]-4-methylpiperazine-1-carboxamide
CID 112971026
4-benzhydryl-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1358692

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-N-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxamide?
The IUPAC name of 4-benzhydryl-N-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxamide (CID 108883363) is 4-benzhydryl-N-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-benzhydryl-N-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxamide?
The canonical SMILES for 4-benzhydryl-N-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxamide is O=C(NCCCOc1ccccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-benzhydryl-N-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxamide?
The InChIKey is DEHOLBZXUJSLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c28-24-14-7-8-15-25(24)33-21-9-16-29-27(32)31-19-17-30(18-20-31)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,29,32).
What are the key properties of 4-benzhydryl-N-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxamide?
4-benzhydryl-N-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxamide has a molecular weight of 464.01 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxamide is sourced from PubChem (CID 108883363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).