4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-methylphenyl)piperazine-1-carboxamide

C26H28ClN5O3 — CID 69450352

IUPAC4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-methylphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1
InChIInChI=1S/C26H28ClN5O3/c1-18-5-3-4-6-22(18)30-26(34)32-15-13-31(14-16-32)21-10-8-20(9-11-21)28-25(33)29-23-17-19(27)7-12-24(23)35-2/h3-12,17H,13-16H2,1-2H3,(H,30,34)(H2,28,29,33)
InChIKeyUVVMIGSZZCMSAW-UHFFFAOYSA-N
MW494.00 g/mol
LogP5.66
Rot. Bonds5

About 4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-methylphenyl)piperazine-1-carboxamide

4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-methylphenyl)piperazine-1-carboxamide (PubChem CID 69450352) has the molecular formula C26H28ClN5O3 and a molecular weight of 494.00 g/mol. Its IUPAC name is 4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-methylphenyl)piperazine-1-carboxamide
PubChem CID69450352
Molecular FormulaC26H28ClN5O3
Molecular Weight494.00 g/mol
Exact Mass493.19
IUPAC Name4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-methylphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1
InChIInChI=1S/C26H28ClN5O3/c1-18-5-3-4-6-22(18)30-26(34)32-15-13-31(14-16-32)21-10-8-20(9-11-21)28-25(33)29-23-17-19(27)7-12-24(23)35-2/h3-12,17H,13-16H2,1-2H3,(H,30,34)(H2,28,29,33)
InChIKeyUVVMIGSZZCMSAW-UHFFFAOYSA-N
XLogP5.66
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.00
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-methylphenyl)piperazine-1-carboxamide (CID 69450352) is 4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-methylphenyl)piperazine-1-carboxamide is COc1ccc(Cl)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1.
What is the InChIKey of 4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-methylphenyl)piperazine-1-carboxamide?
The InChIKey is UVVMIGSZZCMSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3/c1-18-5-3-4-6-22(18)30-26(34)32-15-13-31(14-16-32)21-10-8-20(9-11-21)28-25(33)29-23-17-19(27)7-12-24(23)35-2/h3-12,17H,13-16H2,1-2H3,(H,30,34)(H2,28,29,33).
What are the key properties of 4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-methylphenyl)piperazine-1-carboxamide?
4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-methylphenyl)piperazine-1-carboxamide has a molecular weight of 494.00 g/mol, XLogP of 5.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 69450352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).