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

C30H39N5O3 — CID 44586114

IUPACN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C30H39N5O3/c1-4-38-28-10-6-5-9-27(28)35-18-16-34(17-19-35)21-25(36)20-32-30(37)26-8-7-15-31-29(26)33-24-13-11-23(12-14-24)22(2)3/h5-15,22,25,36H,4,16-21H2,1-3H3,(H,31,33)(H,32,37)
InChIKeyFHQNAXMIFPVUME-UHFFFAOYSA-N
MW517.67 g/mol
LogP4.26
Rot. Bonds11

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

N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide (PubChem CID 44586114) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide
PubChem CID44586114
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC NameN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C30H39N5O3/c1-4-38-28-10-6-5-9-27(28)35-18-16-34(17-19-35)21-25(36)20-32-30(37)26-8-7-15-31-29(26)33-24-13-11-23(12-14-24)22(2)3/h5-15,22,25,36H,4,16-21H2,1-3H3,(H,31,33)(H,32,37)
InChIKeyFHQNAXMIFPVUME-UHFFFAOYSA-N
XLogP4.26
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide?
The IUPAC name of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide (CID 44586114) is N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide is CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide?
The InChIKey is FHQNAXMIFPVUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-4-38-28-10-6-5-9-27(28)35-18-16-34(17-19-35)21-25(36)20-32-30(37)26-8-7-15-31-29(26)33-24-13-11-23(12-14-24)22(2)3/h5-15,22,25,36H,4,16-21H2,1-3H3,(H,31,33)(H,32,37).
What are the key properties of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide?
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide has a molecular weight of 517.67 g/mol, XLogP of 4.26, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 44586114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).