2-[4-[(2R)-butan-2-yl]phenyl]-N-[(1-methylpiperidin-4-ylidene)amino]quinoline-4-carboxamide

C26H30N4O — CID 40574020

IUPAC2-[4-[(2R)-butan-2-yl]phenyl]-N-[(1-methylpiperidin-4-ylidene)amino]quinoline-4-carboxamide
SMILESCC[C@@H](C)c1ccc(-c2cc(C(=O)NN=C3CCN(C)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C26H30N4O/c1-4-18(2)19-9-11-20(12-10-19)25-17-23(22-7-5-6-8-24(22)27-25)26(31)29-28-21-13-15-30(3)16-14-21/h5-12,17-18H,4,13-16H2,1-3H3,(H,29,31)/t18-/m1/s1
InChIKeyFLKYLXGFZOTGEN-GOSISDBHSA-N
MW414.55 g/mol
LogP5.23
Rot. Bonds5

About 2-[4-[(2R)-butan-2-yl]phenyl]-N-[(1-methylpiperidin-4-ylidene)amino]quinoline-4-carboxamide

2-[4-[(2R)-butan-2-yl]phenyl]-N-[(1-methylpiperidin-4-ylidene)amino]quinoline-4-carboxamide (PubChem CID 40574020) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[4-[(2R)-butan-2-yl]phenyl]-N-[(1-methylpiperidin-4-ylidene)amino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-[4-[(2R)-butan-2-yl]phenyl]-N-[(1-methylpiperidin-4-ylidene)amino]quinoline-4-carboxamide
PubChem CID40574020
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name2-[4-[(2R)-butan-2-yl]phenyl]-N-[(1-methylpiperidin-4-ylidene)amino]quinoline-4-carboxamide
SMILESCC[C@@H](C)c1ccc(-c2cc(C(=O)NN=C3CCN(C)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C26H30N4O/c1-4-18(2)19-9-11-20(12-10-19)25-17-23(22-7-5-6-8-24(22)27-25)26(31)29-28-21-13-15-30(3)16-14-21/h5-12,17-18H,4,13-16H2,1-3H3,(H,29,31)/t18-/m1/s1
InChIKeyFLKYLXGFZOTGEN-GOSISDBHSA-N
XLogP5.23
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-butan-2-ylphenyl)-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]quinoline-4-carboxamide
CID 4590564
2-[4-[(2R)-butan-2-yl]phenyl]-N-[[1-(2-phenylethyl)piperidin-4-ylidene]amino]quinoline-4-carboxamide
CID 29057547
2-(4-butan-2-ylphenyl)quinoline-4-carboxylic acid
CID 3796863
N-(cyclohexylideneamino)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 7933716
2-[4-[(2S)-butan-2-yl]phenyl]-N-[(Z)-furan-3-ylmethylideneamino]quinoline-4-carboxamide
CID 5454997
2-[4-[(2S)-butan-2-yl]phenyl]-N-(2-morpholin-4-ylphenyl)quinoline-4-carboxamide
CID 32698444
N-(4-butan-2-ylphenyl)-2-(3-methylphenyl)quinoline-4-carboxamide
CID 3554541
6-butan-2-yl-2-phenylquinoline-4-carboxylic acid
CID 5183220
N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 1354107
N-[1-(4-methylphenyl)propyl]-2-phenylquinoline-4-carboxamide
CID 3306619
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 4641636
2-(4-ethylphenyl)-N-(2-methylpropyl)quinoline-4-carboxamide
CID 3558127

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-butan-2-yl]phenyl]-N-[(1-methylpiperidin-4-ylidene)amino]quinoline-4-carboxamide?
The IUPAC name of 2-[4-[(2R)-butan-2-yl]phenyl]-N-[(1-methylpiperidin-4-ylidene)amino]quinoline-4-carboxamide (CID 40574020) is 2-[4-[(2R)-butan-2-yl]phenyl]-N-[(1-methylpiperidin-4-ylidene)amino]quinoline-4-carboxamide.
What is the SMILES notation for 2-[4-[(2R)-butan-2-yl]phenyl]-N-[(1-methylpiperidin-4-ylidene)amino]quinoline-4-carboxamide?
The canonical SMILES for 2-[4-[(2R)-butan-2-yl]phenyl]-N-[(1-methylpiperidin-4-ylidene)amino]quinoline-4-carboxamide is CC[C@@H](C)c1ccc(-c2cc(C(=O)NN=C3CCN(C)CC3)c3ccccc3n2)cc1.
What is the InChIKey of 2-[4-[(2R)-butan-2-yl]phenyl]-N-[(1-methylpiperidin-4-ylidene)amino]quinoline-4-carboxamide?
The InChIKey is FLKYLXGFZOTGEN-GOSISDBHSA-N. The full InChI is InChI=1S/C26H30N4O/c1-4-18(2)19-9-11-20(12-10-19)25-17-23(22-7-5-6-8-24(22)27-25)26(31)29-28-21-13-15-30(3)16-14-21/h5-12,17-18H,4,13-16H2,1-3H3,(H,29,31)/t18-/m1/s1.
What are the key properties of 2-[4-[(2R)-butan-2-yl]phenyl]-N-[(1-methylpiperidin-4-ylidene)amino]quinoline-4-carboxamide?
2-[4-[(2R)-butan-2-yl]phenyl]-N-[(1-methylpiperidin-4-ylidene)amino]quinoline-4-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-butan-2-yl]phenyl]-N-[(1-methylpiperidin-4-ylidene)amino]quinoline-4-carboxamide is sourced from PubChem (CID 40574020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).