N-[4-[[(E)-N-(2,2-dimethylpentan-3-yloxy)-C-methylcarbonimidoyl]carbamoylamino]phenyl]quinoline-8-carboxamide

C26H31N5O3 — CID 143052930

IUPACN-[4-[[(E)-N-(2,2-dimethylpentan-3-yloxy)-C-methylcarbonimidoyl]carbamoylamino]phenyl]quinoline-8-carboxamide
SMILESCCC(O/N=C(\C)NC(=O)Nc1ccc(NC(=O)c2cccc3cccnc23)cc1)C(C)(C)C
InChIInChI=1S/C26H31N5O3/c1-6-22(26(3,4)5)34-31-17(2)28-25(33)30-20-14-12-19(13-15-20)29-24(32)21-11-7-9-18-10-8-16-27-23(18)21/h7-16,22H,6H2,1-5H3,(H,29,32)(H2,28,30,31,33)
InChIKeyXEXXXPZIAQQNGD-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.78
Rot. Bonds6

About N-[4-[[(E)-N-(2,2-dimethylpentan-3-yloxy)-C-methylcarbonimidoyl]carbamoylamino]phenyl]quinoline-8-carboxamide

N-[4-[[(E)-N-(2,2-dimethylpentan-3-yloxy)-C-methylcarbonimidoyl]carbamoylamino]phenyl]quinoline-8-carboxamide (PubChem CID 143052930) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[4-[[(E)-N-(2,2-dimethylpentan-3-yloxy)-C-methylcarbonimidoyl]carbamoylamino]phenyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[4-[[(E)-N-(2,2-dimethylpentan-3-yloxy)-C-methylcarbonimidoyl]carbamoylamino]phenyl]quinoline-8-carboxamide
PubChem CID143052930
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-[4-[[(E)-N-(2,2-dimethylpentan-3-yloxy)-C-methylcarbonimidoyl]carbamoylamino]phenyl]quinoline-8-carboxamide
SMILESCCC(O/N=C(\C)NC(=O)Nc1ccc(NC(=O)c2cccc3cccnc23)cc1)C(C)(C)C
InChIInChI=1S/C26H31N5O3/c1-6-22(26(3,4)5)34-31-17(2)28-25(33)30-20-14-12-19(13-15-20)29-24(32)21-11-7-9-18-10-8-16-27-23(18)21/h7-16,22H,6H2,1-5H3,(H,29,32)(H2,28,30,31,33)
InChIKeyXEXXXPZIAQQNGD-UHFFFAOYSA-N
XLogP5.78
TPSA104.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylpentan-2-ylideneamino)quinoline-8-carboxamide
CID 91942826
N-(3-acetamidophenyl)quinoline-8-carboxamide
CID 9206616
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]quinoline-8-carboxamide
CID 32944118
N-[4-(2-methylsulfanylethyl)phenyl]quinoline-8-carboxamide
CID 154747549
N-(5-acetamido-2-methoxyphenyl)quinoline-8-carboxamide
CID 17443177
N-(3-methylphenyl)quinoline-8-carboxamide
CID 30267656
N-[4-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]phenyl]quinoline-8-carboxamide
CID 39948388
N-pyrimidin-2-ylquinoline-8-carboxamide
CID 175780986
N-(2-hydroxy-2-methylpropyl)quinoline-8-carboxamide
CID 65109650
N-(2-cyanobutan-2-yl)quinoline-8-carboxamide
CID 62849552
N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]quinoline-8-carboxamide
CID 136581170
N-[4-(cyclopropylcarbamoyl)phenyl]quinoline-8-carboxamide
CID 51300002

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-N-(2,2-dimethylpentan-3-yloxy)-C-methylcarbonimidoyl]carbamoylamino]phenyl]quinoline-8-carboxamide?
The IUPAC name of N-[4-[[(E)-N-(2,2-dimethylpentan-3-yloxy)-C-methylcarbonimidoyl]carbamoylamino]phenyl]quinoline-8-carboxamide (CID 143052930) is N-[4-[[(E)-N-(2,2-dimethylpentan-3-yloxy)-C-methylcarbonimidoyl]carbamoylamino]phenyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[4-[[(E)-N-(2,2-dimethylpentan-3-yloxy)-C-methylcarbonimidoyl]carbamoylamino]phenyl]quinoline-8-carboxamide?
The canonical SMILES for N-[4-[[(E)-N-(2,2-dimethylpentan-3-yloxy)-C-methylcarbonimidoyl]carbamoylamino]phenyl]quinoline-8-carboxamide is CCC(O/N=C(\C)NC(=O)Nc1ccc(NC(=O)c2cccc3cccnc23)cc1)C(C)(C)C.
What is the InChIKey of N-[4-[[(E)-N-(2,2-dimethylpentan-3-yloxy)-C-methylcarbonimidoyl]carbamoylamino]phenyl]quinoline-8-carboxamide?
The InChIKey is XEXXXPZIAQQNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-6-22(26(3,4)5)34-31-17(2)28-25(33)30-20-14-12-19(13-15-20)29-24(32)21-11-7-9-18-10-8-16-27-23(18)21/h7-16,22H,6H2,1-5H3,(H,29,32)(H2,28,30,31,33).
What are the key properties of N-[4-[[(E)-N-(2,2-dimethylpentan-3-yloxy)-C-methylcarbonimidoyl]carbamoylamino]phenyl]quinoline-8-carboxamide?
N-[4-[[(E)-N-(2,2-dimethylpentan-3-yloxy)-C-methylcarbonimidoyl]carbamoylamino]phenyl]quinoline-8-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 5.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-N-(2,2-dimethylpentan-3-yloxy)-C-methylcarbonimidoyl]carbamoylamino]phenyl]quinoline-8-carboxamide is sourced from PubChem (CID 143052930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).