N-benzyl-4-(2-methylpropoxy)-8-(phenylcarbamoylamino)quinoline-2-carboxamide

C28H28N4O3 — CID 71740133

IUPACN-benzyl-4-(2-methylpropoxy)-8-(phenylcarbamoylamino)quinoline-2-carboxamide
SMILESCC(C)COc1cc(C(=O)NCc2ccccc2)nc2c(NC(=O)Nc3ccccc3)cccc12
InChIInChI=1S/C28H28N4O3/c1-19(2)18-35-25-16-24(27(33)29-17-20-10-5-3-6-11-20)31-26-22(25)14-9-15-23(26)32-28(34)30-21-12-7-4-8-13-21/h3-16,19H,17-18H2,1-2H3,(H,29,33)(H2,30,32,34)
InChIKeyJCRUWQXYWBURRX-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.84
Rot. Bonds8

About N-benzyl-4-(2-methylpropoxy)-8-(phenylcarbamoylamino)quinoline-2-carboxamide

N-benzyl-4-(2-methylpropoxy)-8-(phenylcarbamoylamino)quinoline-2-carboxamide (PubChem CID 71740133) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-benzyl-4-(2-methylpropoxy)-8-(phenylcarbamoylamino)quinoline-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(2-methylpropoxy)-8-(phenylcarbamoylamino)quinoline-2-carboxamide
PubChem CID71740133
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC NameN-benzyl-4-(2-methylpropoxy)-8-(phenylcarbamoylamino)quinoline-2-carboxamide
SMILESCC(C)COc1cc(C(=O)NCc2ccccc2)nc2c(NC(=O)Nc3ccccc3)cccc12
InChIInChI=1S/C28H28N4O3/c1-19(2)18-35-25-16-24(27(33)29-17-20-10-5-3-6-11-20)31-26-22(25)14-9-15-23(26)32-28(34)30-21-12-7-4-8-13-21/h3-16,19H,17-18H2,1-2H3,(H,29,33)(H2,30,32,34)
InChIKeyJCRUWQXYWBURRX-UHFFFAOYSA-N
XLogP5.84
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

8-benzamido-4-(2-methylpropoxy)-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide
CID 71740253
methyl 8-[[8-[[8-[[8-[[8-[[8-[[8-[[8-amino-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carboxylate
CID 177484902
N-benzyl-2-(phenylcarbamoylamino)benzamide
CID 895604
4-(carboxymethoxy)-8-[[4-hydroxy-8-[[8-[[4-(2-methylpropoxy)-8-[4-[3-[[(4-sulfamoylbenzoyl)amino]methyl]phenoxy]butylcarbamoylamino]quinoline-2-carbonyl]amino]-4-propoxyquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carboxylic acid
CID 171921969
methyl 5-bromo-8-[[5-bromo-4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-[[4-(2-methylpropoxy)-8-nitroquinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]quinoline-2-carbonyl]amino]-4-(2-methylpropoxy)quinoline-2-carboxylate
CID 139117351
10-fluoro-4,6-bis(2-methylpropoxy)-2-N,8-N-dipyridin-3-ylpyrido[3,2-g]quinoline-2,8-dicarboxamide
CID 139189280
2-N-benzyl-6-N-(2-methylpropyl)pyridine-2,6-dicarboxamide
CID 109094402
tetrakis(10-fluoro-4,6-bis(2-methylpropoxy)-2-N,8-N-dipyridin-3-ylpyrido[3,2-g]quinoline-2,8-dicarboxamide);bis(palladium)
CID 139189279
N-[3-(benzylcarbamoylamino)phenyl]-2-methylpropanamide
CID 38884339
[8-benzamido-4-(2-methylpropoxy)quinolin-2-yl]methyl 2,3,4,5-tetrafluoro-6-iodobenzoate
CID 122209435
N-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 28640122
1,3-bis[3-(2-methylpropoxy)phenyl]urea
CID 17170442

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-methylpropoxy)-8-(phenylcarbamoylamino)quinoline-2-carboxamide?
The IUPAC name of N-benzyl-4-(2-methylpropoxy)-8-(phenylcarbamoylamino)quinoline-2-carboxamide (CID 71740133) is N-benzyl-4-(2-methylpropoxy)-8-(phenylcarbamoylamino)quinoline-2-carboxamide.
What is the SMILES notation for N-benzyl-4-(2-methylpropoxy)-8-(phenylcarbamoylamino)quinoline-2-carboxamide?
The canonical SMILES for N-benzyl-4-(2-methylpropoxy)-8-(phenylcarbamoylamino)quinoline-2-carboxamide is CC(C)COc1cc(C(=O)NCc2ccccc2)nc2c(NC(=O)Nc3ccccc3)cccc12.
What is the InChIKey of N-benzyl-4-(2-methylpropoxy)-8-(phenylcarbamoylamino)quinoline-2-carboxamide?
The InChIKey is JCRUWQXYWBURRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-19(2)18-35-25-16-24(27(33)29-17-20-10-5-3-6-11-20)31-26-22(25)14-9-15-23(26)32-28(34)30-21-12-7-4-8-13-21/h3-16,19H,17-18H2,1-2H3,(H,29,33)(H2,30,32,34).
What are the key properties of N-benzyl-4-(2-methylpropoxy)-8-(phenylcarbamoylamino)quinoline-2-carboxamide?
N-benzyl-4-(2-methylpropoxy)-8-(phenylcarbamoylamino)quinoline-2-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 5.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-methylpropoxy)-8-(phenylcarbamoylamino)quinoline-2-carboxamide is sourced from PubChem (CID 71740133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).