4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(2-chloro-6-methylphenyl)piperazine-1-carboxamide

C27H29Cl2N5O3 — CID 11678300

IUPAC4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(2-chloro-6-methylphenyl)piperazine-1-carboxamide
SMILESCCOc1ccc(Cl)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(C)cccc3Cl)CC2)cc1
InChIInChI=1S/C27H29Cl2N5O3/c1-3-37-24-12-7-19(28)17-23(24)31-26(35)30-20-8-10-21(11-9-20)33-13-15-34(16-14-33)27(36)32-25-18(2)5-4-6-22(25)29/h4-12,17H,3,13-16H2,1-2H3,(H,32,36)(H2,30,31,35)
InChIKeyQNFXOVJEXWGSMA-UHFFFAOYSA-N
MW542.47 g/mol
LogP6.70
Rot. Bonds6

About 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(2-chloro-6-methylphenyl)piperazine-1-carboxamide

4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(2-chloro-6-methylphenyl)piperazine-1-carboxamide (PubChem CID 11678300) has the molecular formula C27H29Cl2N5O3 and a molecular weight of 542.47 g/mol. Its IUPAC name is 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(2-chloro-6-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(2-chloro-6-methylphenyl)piperazine-1-carboxamide
PubChem CID11678300
Molecular FormulaC27H29Cl2N5O3
Molecular Weight542.47 g/mol
Exact Mass541.16
IUPAC Name4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(2-chloro-6-methylphenyl)piperazine-1-carboxamide
SMILESCCOc1ccc(Cl)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(C)cccc3Cl)CC2)cc1
InChIInChI=1S/C27H29Cl2N5O3/c1-3-37-24-12-7-19(28)17-23(24)31-26(35)30-20-8-10-21(11-9-20)33-13-15-34(16-14-33)27(36)32-25-18(2)5-4-6-22(25)29/h4-12,17H,3,13-16H2,1-2H3,(H,32,36)(H2,30,31,35)
InChIKeyQNFXOVJEXWGSMA-UHFFFAOYSA-N
XLogP6.70
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.47
LogP ≤ 56.70
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-ethoxyphenyl)carbamoylamino]phenyl]-N-(2-chloro-6-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(2-chloro-6-methylphenyl)piperazine-1-carboxamide (CID 11678300) is 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(2-chloro-6-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(2-chloro-6-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(2-chloro-6-methylphenyl)piperazine-1-carboxamide is CCOc1ccc(Cl)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3c(C)cccc3Cl)CC2)cc1.
What is the InChIKey of 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(2-chloro-6-methylphenyl)piperazine-1-carboxamide?
The InChIKey is QNFXOVJEXWGSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O3/c1-3-37-24-12-7-19(28)17-23(24)31-26(35)30-20-8-10-21(11-9-20)33-13-15-34(16-14-33)27(36)32-25-18(2)5-4-6-22(25)29/h4-12,17H,3,13-16H2,1-2H3,(H,32,36)(H2,30,31,35).
What are the key properties of 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(2-chloro-6-methylphenyl)piperazine-1-carboxamide?
4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(2-chloro-6-methylphenyl)piperazine-1-carboxamide has a molecular weight of 542.47 g/mol, XLogP of 6.70, 6 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-ethoxyphenyl)carbamoylamino]phenyl]-N-(2-chloro-6-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11678300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).