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

C28H32ClN5O4 — CID 90701406

IUPAC4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide
SMILESCCOc1ccc(Cl)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(OC)cc3C)CC2)cc1
InChIInChI=1S/C28H32ClN5O4/c1-4-38-26-12-5-20(29)18-25(26)31-27(35)30-21-6-8-22(9-7-21)33-13-15-34(16-14-33)28(36)32-24-11-10-23(37-3)17-19(24)2/h5-12,17-18H,4,13-16H2,1-3H3,(H,32,36)(H2,30,31,35)
InChIKeyZTDYYLPOODJLSJ-UHFFFAOYSA-N
MW538.05 g/mol
LogP6.05
Rot. Bonds7

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

4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide (PubChem CID 90701406) has the molecular formula C28H32ClN5O4 and a molecular weight of 538.05 g/mol. Its IUPAC name is 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide
PubChem CID90701406
Molecular FormulaC28H32ClN5O4
Molecular Weight538.05 g/mol
Exact Mass537.21
IUPAC Name4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide
SMILESCCOc1ccc(Cl)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(OC)cc3C)CC2)cc1
InChIInChI=1S/C28H32ClN5O4/c1-4-38-26-12-5-20(29)18-25(26)31-27(35)30-21-6-8-22(9-7-21)33-13-15-34(16-14-33)28(36)32-24-11-10-23(37-3)17-19(24)2/h5-12,17-18H,4,13-16H2,1-3H3,(H,32,36)(H2,30,31,35)
InChIKeyZTDYYLPOODJLSJ-UHFFFAOYSA-N
XLogP6.05
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.05
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide with MolForge

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Related Compounds

BX-471 free base
CID 512282
Bx 471
CID 5311124
1-(2-(2-((2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl)-2-oxoethoxy)-5-chlorophenyl)-3-(2-aminoethyl)urea
CID 12112109
N-Benzyl-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carboxamide
CID 16017969
N-Benzyl-6-chloro-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carboxamide
CID 16018003
6-chloro-2-ethyl-N-(4-methylbenzyl)-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
CID 16018021
6-chloro-2-ethyl-N-(3-methoxybenzyl)-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
CID 16018023
6-chloro-2-ethyl-N-(4-fluorobenzyl)-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
CID 16018025
3-{2-[4-(5-Chloro-2-methylphenyl)piperazin-1-YL]ethyl}-1-(4-ethoxyphenyl)urea
CID 15989693
1-Piperazinecarboxamide, 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-phenyl-
CID 11704494
1-(3-Chlorophenyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041264
1-(5-Chloro-2-methoxyphenyl)-3-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)urea
CID 16041451

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide (CID 90701406) is 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide is CCOc1ccc(Cl)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccc(OC)cc3C)CC2)cc1.
What is the InChIKey of 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide?
The InChIKey is ZTDYYLPOODJLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O4/c1-4-38-26-12-5-20(29)18-25(26)31-27(35)30-21-6-8-22(9-7-21)33-13-15-34(16-14-33)28(36)32-24-11-10-23(37-3)17-19(24)2/h5-12,17-18H,4,13-16H2,1-3H3,(H,32,36)(H2,30,31,35).
What are the key properties of 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide?
4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide has a molecular weight of 538.05 g/mol, XLogP of 6.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 90701406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).