N-[3-(N-butylanilino)propyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide

C32H38N4O — CID 20854620

IUPACN-[3-(N-butylanilino)propyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide
SMILESCCCCN(CCCNC(=O)c1cc(Nc2ccc(C(C)C)cc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C32H38N4O/c1-4-5-21-36(27-12-7-6-8-13-27)22-11-20-33-32(37)29-23-31(35-30-15-10-9-14-28(29)30)34-26-18-16-25(17-19-26)24(2)3/h6-10,12-19,23-24H,4-5,11,20-22H2,1-3H3,(H,33,37)(H,34,35)
InChIKeyPRJMVYAUGGMRKB-UHFFFAOYSA-N
MW494.68 g/mol
LogP7.53
Rot. Bonds12

About N-[3-(N-butylanilino)propyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide

N-[3-(N-butylanilino)propyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide (PubChem CID 20854620) has the molecular formula C32H38N4O and a molecular weight of 494.68 g/mol. Its IUPAC name is N-[3-(N-butylanilino)propyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N-butylanilino)propyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide
PubChem CID20854620
Molecular FormulaC32H38N4O
Molecular Weight494.68 g/mol
Exact Mass494.30
IUPAC NameN-[3-(N-butylanilino)propyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide
SMILESCCCCN(CCCNC(=O)c1cc(Nc2ccc(C(C)C)cc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C32H38N4O/c1-4-5-21-36(27-12-7-6-8-13-27)22-11-20-33-32(37)29-23-31(35-30-15-10-9-14-28(29)30)34-26-18-16-25(17-19-26)24(2)3/h6-10,12-19,23-24H,4-5,11,20-22H2,1-3H3,(H,33,37)(H,34,35)
InChIKeyPRJMVYAUGGMRKB-UHFFFAOYSA-N
XLogP7.53
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(N-ethyl-3-methylanilino)propyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide
CID 20854615
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide
CID 20854614
N-propyl-2-[4-(trifluoromethyl)anilino]quinoline-4-carboxamide
CID 117079660
N-butyl-2-(3-methylsulfanylanilino)quinoline-4-carboxamide
CID 15997804
2-(2-ethylanilino)-N-[3-(N-ethyl-3-methylanilino)propyl]quinoline-4-carboxamide
CID 20854476
N-butyl-2-chloroquinoline-4-carboxamide
CID 14813194
N-pentyl-6-(4-propan-2-ylanilino)pyridazine-3-carboxamide
CID 109125492
N-[3-[bis(2-methylpropyl)amino]propyl]-2-(2-methoxyanilino)quinoline-4-carboxamide
CID 122175018
2-[(2E)-2-benzylidenehydrazinyl]-N-hexylquinoline-4-carboxamide
CID 24776773
N-[3-(N-ethylanilino)propyl]quinoline-5-carboxamide
CID 26035305
N-[3-(N-ethylanilino)propyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 5123544
N-(2,2-dimethoxyethyl)-2-(4-methoxyanilino)quinoline-4-carboxamide
CID 46253310

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-butylanilino)propyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide?
The IUPAC name of N-[3-(N-butylanilino)propyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide (CID 20854620) is N-[3-(N-butylanilino)propyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-(N-butylanilino)propyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide?
The canonical SMILES for N-[3-(N-butylanilino)propyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide is CCCCN(CCCNC(=O)c1cc(Nc2ccc(C(C)C)cc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of N-[3-(N-butylanilino)propyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide?
The InChIKey is PRJMVYAUGGMRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O/c1-4-5-21-36(27-12-7-6-8-13-27)22-11-20-33-32(37)29-23-31(35-30-15-10-9-14-28(29)30)34-26-18-16-25(17-19-26)24(2)3/h6-10,12-19,23-24H,4-5,11,20-22H2,1-3H3,(H,33,37)(H,34,35).
What are the key properties of N-[3-(N-butylanilino)propyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide?
N-[3-(N-butylanilino)propyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide has a molecular weight of 494.68 g/mol, XLogP of 7.53, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-butylanilino)propyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide is sourced from PubChem (CID 20854620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).