N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide

C31H41N5O3 — CID 44586367

IUPACN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide
SMILESCC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C31H41N5O3/c1-22(2)24-11-13-25(14-12-24)34-30-27(8-7-15-32-30)31(38)33-20-26(37)21-35-16-18-36(19-17-35)28-9-5-6-10-29(28)39-23(3)4/h5-15,22-23,26,37H,16-21H2,1-4H3,(H,32,34)(H,33,38)
InChIKeyDMLPBMIUNFLKEQ-UHFFFAOYSA-N
MW531.70 g/mol
LogP4.65
Rot. Bonds11

About N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide

N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide (PubChem CID 44586367) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide
PubChem CID44586367
Molecular FormulaC31H41N5O3
Molecular Weight531.70 g/mol
Exact Mass531.32
IUPAC NameN-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide
SMILESCC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C31H41N5O3/c1-22(2)24-11-13-25(14-12-24)34-30-27(8-7-15-32-30)31(38)33-20-26(37)21-35-16-18-36(19-17-35)28-9-5-6-10-29(28)39-23(3)4/h5-15,22-23,26,37H,16-21H2,1-4H3,(H,32,34)(H,33,38)
InChIKeyDMLPBMIUNFLKEQ-UHFFFAOYSA-N
XLogP4.65
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-iodo-N-(2-(4-(methoxyphenyl)-1-piperazinyl)ethyl)-N-2-pyridinylbenzamide
CID 4658
Mppf F-18
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4-Fluoro-N-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-N-2-pyridinylbenzamide
CID 6603915
Xmd8-92
CID 46843772
N-(4-phenoxyphenyl)-2-((pyridin-4-ylmethyl)amino)nicotinamide
CID 16040289
4-[[4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-2-pyridinyl]amino]-N,N-dimethylbenzamide
CID 44521025
2-[2-Ethoxy-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
CID 91864635
2-(3-(4-(2-Methoxyphenyl)piperazin-1-yl)propylamino)-N,N-dimethylnicotinamide
CID 9865577
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenoxypyridine-3-carboxamide
CID 9870203
2-[[3-(Trifluoromethyl)phenyl]amino]-N-[3-[4-(2-isopropoxyphenyl)piperazine-1-yl]-2-hydroxypropyl]-3-pyridinecarboxamide
CID 9915752
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenoxy)pyridine-3-carboxamide
CID 9958323
2-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10499343

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide?
The IUPAC name of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide (CID 44586367) is N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide is CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide?
The InChIKey is DMLPBMIUNFLKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-22(2)24-11-13-25(14-12-24)34-30-27(8-7-15-32-30)31(38)33-20-26(37)21-35-16-18-36(19-17-35)28-9-5-6-10-29(28)39-23(3)4/h5-15,22-23,26,37H,16-21H2,1-4H3,(H,32,34)(H,33,38).
What are the key properties of N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide?
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide has a molecular weight of 531.70 g/mol, XLogP of 4.65, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 44586367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).