4-benzyl-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]piperazine-1-carboxamide

C19H23Cl2N5O — CID 52657963

IUPAC4-benzyl-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]piperazine-1-carboxamide
SMILESO=C(NCCNc1ncc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H23Cl2N5O/c20-16-12-17(21)18(24-13-16)22-6-7-23-19(27)26-10-8-25(9-11-26)14-15-4-2-1-3-5-15/h1-5,12-13H,6-11,14H2,(H,22,24)(H,23,27)
InChIKeyCJBPOULBDBPWCY-UHFFFAOYSA-N
MW408.33 g/mol
LogP3.33
Rot. Bonds6

About 4-benzyl-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]piperazine-1-carboxamide

4-benzyl-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]piperazine-1-carboxamide (PubChem CID 52657963) has the molecular formula C19H23Cl2N5O and a molecular weight of 408.33 g/mol. Its IUPAC name is 4-benzyl-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]piperazine-1-carboxamide
PubChem CID52657963
Molecular FormulaC19H23Cl2N5O
Molecular Weight408.33 g/mol
Exact Mass407.13
IUPAC Name4-benzyl-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]piperazine-1-carboxamide
SMILESO=C(NCCNc1ncc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H23Cl2N5O/c20-16-12-17(21)18(24-13-16)22-6-7-23-19(27)26-10-8-25(9-11-26)14-15-4-2-1-3-5-15/h1-5,12-13H,6-11,14H2,(H,22,24)(H,23,27)
InChIKeyCJBPOULBDBPWCY-UHFFFAOYSA-N
XLogP3.33
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-4-methylazepane-1-carboxamide
CID 71883141
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443706
4-benzyl-N-(3-phenoxypropyl)piperazine-1-carboxamide
CID 108883110
4-benzyl-N-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 112976510
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55792435
4-[2-[(4-benzylpiperazine-1-carbonyl)amino]ethyl]benzoic acid
CID 174672061
N,4-dibenzylpiperazine-1-carboxamide;ethane
CID 91343107
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(3,5-dichloro-2-pyridinyl)acetamide
CID 8693382
4-[(4-methylphenyl)methyl]-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113107023
4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 52934262
4-benzyl-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 108900940
4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898851

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-benzyl-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]piperazine-1-carboxamide (CID 52657963) is 4-benzyl-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-benzyl-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]piperazine-1-carboxamide is O=C(NCCNc1ncc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]piperazine-1-carboxamide?
The InChIKey is CJBPOULBDBPWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N5O/c20-16-12-17(21)18(24-13-16)22-6-7-23-19(27)26-10-8-25(9-11-26)14-15-4-2-1-3-5-15/h1-5,12-13H,6-11,14H2,(H,22,24)(H,23,27).
What are the key properties of 4-benzyl-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]piperazine-1-carboxamide?
4-benzyl-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]piperazine-1-carboxamide has a molecular weight of 408.33 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 52657963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).