2-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide

C28H36Cl2N4O2 — CID 45481513

IUPAC2-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)NC2CCN(CCCCCNC(=O)C3CC3c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C28H36Cl2N4O2/c1-19-5-8-21(9-6-19)32-28(36)33-22-11-15-34(16-12-22)14-4-2-3-13-31-27(35)24-18-23(24)20-7-10-25(29)26(30)17-20/h5-10,17,22-24H,2-4,11-16,18H2,1H3,(H,31,35)(H2,32,33,36)
InChIKeyUNVIGTWXEAABJG-UHFFFAOYSA-N
MW531.53 g/mol
LogP5.98
Rot. Bonds10

About 2-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide

2-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide (PubChem CID 45481513) has the molecular formula C28H36Cl2N4O2 and a molecular weight of 531.53 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide
PubChem CID45481513
Molecular FormulaC28H36Cl2N4O2
Molecular Weight531.53 g/mol
Exact Mass530.22
IUPAC Name2-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)NC2CCN(CCCCCNC(=O)C3CC3c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C28H36Cl2N4O2/c1-19-5-8-21(9-6-19)32-28(36)33-22-11-15-34(16-12-22)14-4-2-3-13-31-27(35)24-18-23(24)20-7-10-25(29)26(30)17-20/h5-10,17,22-24H,2-4,11-16,18H2,1H3,(H,31,35)(H2,32,33,36)
InChIKeyUNVIGTWXEAABJG-UHFFFAOYSA-N
XLogP5.98
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide (CID 45481513) is 2-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)NC2CCN(CCCCCNC(=O)C3CC3c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide?
The InChIKey is UNVIGTWXEAABJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N4O2/c1-19-5-8-21(9-6-19)32-28(36)33-22-11-15-34(16-12-22)14-4-2-3-13-31-27(35)24-18-23(24)20-7-10-25(29)26(30)17-20/h5-10,17,22-24H,2-4,11-16,18H2,1H3,(H,31,35)(H2,32,33,36).
What are the key properties of 2-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide?
2-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide has a molecular weight of 531.53 g/mol, XLogP of 5.98, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[5-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 45481513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).