2-(4-chloroanilino)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide

C27H32ClN5O3 — CID 44586155

IUPAC2-(4-chloroanilino)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H32ClN5O3/c1-2-36-25-8-4-3-7-24(25)33-16-14-32(15-17-33)19-22(34)18-30-27(35)23-6-5-13-29-26(23)31-21-11-9-20(28)10-12-21/h3-13,22,34H,2,14-19H2,1H3,(H,29,31)(H,30,35)
InChIKeyXHAGECLWGNNCOS-UHFFFAOYSA-N
MW510.04 g/mol
LogP3.79
Rot. Bonds10

About 2-(4-chloroanilino)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide

2-(4-chloroanilino)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide (PubChem CID 44586155) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
PubChem CID44586155
Molecular FormulaC27H32ClN5O3
Molecular Weight510.04 g/mol
Exact Mass509.22
IUPAC Name2-(4-chloroanilino)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H32ClN5O3/c1-2-36-25-8-4-3-7-24(25)33-16-14-32(15-17-33)19-22(34)18-30-27(35)23-6-5-13-29-26(23)31-21-11-9-20(28)10-12-21/h3-13,22,34H,2,14-19H2,1H3,(H,29,31)(H,30,35)
InChIKeyXHAGECLWGNNCOS-UHFFFAOYSA-N
XLogP3.79
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.04
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-chloroanilino)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide (CID 44586155) is 2-(4-chloroanilino)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-chloroanilino)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-chloroanilino)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide is CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chloroanilino)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide?
The InChIKey is XHAGECLWGNNCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O3/c1-2-36-25-8-4-3-7-24(25)33-16-14-32(15-17-33)19-22(34)18-30-27(35)23-6-5-13-29-26(23)31-21-11-9-20(28)10-12-21/h3-13,22,34H,2,14-19H2,1H3,(H,29,31)(H,30,35).
What are the key properties of 2-(4-chloroanilino)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide?
2-(4-chloroanilino)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide has a molecular weight of 510.04 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide is sourced from PubChem (CID 44586155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).