4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(3-methyl-2-pyridinyl)piperazine-1-carboxamide

C26H29ClN6O3 — CID 69451484

IUPAC4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(3-methyl-2-pyridinyl)piperazine-1-carboxamide
SMILESCCOc1ccc(Cl)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ncccc3C)CC2)cc1
InChIInChI=1S/C26H29ClN6O3/c1-3-36-23-11-6-19(27)17-22(23)30-25(34)29-20-7-9-21(10-8-20)32-13-15-33(16-14-32)26(35)31-24-18(2)5-4-12-28-24/h4-12,17H,3,13-16H2,1-2H3,(H,28,31,35)(H2,29,30,34)
InChIKeyMJNHXEIQOZIDFQ-UHFFFAOYSA-N
MW509.01 g/mol
LogP5.44
Rot. Bonds6

About 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(3-methyl-2-pyridinyl)piperazine-1-carboxamide

4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(3-methyl-2-pyridinyl)piperazine-1-carboxamide (PubChem CID 69451484) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(3-methyl-2-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(3-methyl-2-pyridinyl)piperazine-1-carboxamide
PubChem CID69451484
Molecular FormulaC26H29ClN6O3
Molecular Weight509.01 g/mol
Exact Mass508.20
IUPAC Name4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(3-methyl-2-pyridinyl)piperazine-1-carboxamide
SMILESCCOc1ccc(Cl)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ncccc3C)CC2)cc1
InChIInChI=1S/C26H29ClN6O3/c1-3-36-23-11-6-19(27)17-22(23)30-25(34)29-20-7-9-21(10-8-20)32-13-15-33(16-14-32)26(35)31-24-18(2)5-4-12-28-24/h4-12,17H,3,13-16H2,1-2H3,(H,28,31,35)(H2,29,30,34)
InChIKeyMJNHXEIQOZIDFQ-UHFFFAOYSA-N
XLogP5.44
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 90750957
4-[4-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 91077574
N-butyl-4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 4043726
1-(2-ethoxyphenyl)-3-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]urea
CID 172888667
4-[3-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 11541237
N-(5-chloro-2-methoxyphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111620
N-(2,4-dichlorophenyl)-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113113752
N-(4-chloro-2-methylphenyl)-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 113113207
4-(3,5-dimethylphenyl)-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 113111741
4-(3-chloro-4-methoxyphenyl)-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 113113405
N-(2-ethoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 108989544
1-(2-ethoxyphenyl)-3-(4-piperazin-1-ylphenyl)urea
CID 69448711

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(3-methyl-2-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(3-methyl-2-pyridinyl)piperazine-1-carboxamide (CID 69451484) is 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(3-methyl-2-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(3-methyl-2-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(3-methyl-2-pyridinyl)piperazine-1-carboxamide is CCOc1ccc(Cl)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Nc3ncccc3C)CC2)cc1.
What is the InChIKey of 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(3-methyl-2-pyridinyl)piperazine-1-carboxamide?
The InChIKey is MJNHXEIQOZIDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O3/c1-3-36-23-11-6-19(27)17-22(23)30-25(34)29-20-7-9-21(10-8-20)32-13-15-33(16-14-32)26(35)31-24-18(2)5-4-12-28-24/h4-12,17H,3,13-16H2,1-2H3,(H,28,31,35)(H2,29,30,34).
What are the key properties of 4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(3-methyl-2-pyridinyl)piperazine-1-carboxamide?
4-[4-[(5-chloro-2-ethoxyphenyl)carbamoylamino]phenyl]-N-(3-methyl-2-pyridinyl)piperazine-1-carboxamide has a molecular weight of 509.01 g/mol, XLogP of 5.44, 6 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-(3-methyl-2-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 69451484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).