N-butyl-6-tert-butyl-4-oxo-8-(2,4,4-trimethylpentan-2-ylcarbamoylamino)chromene-2-carboxamide

C27H41N3O4 — CID 15291179

IUPACN-butyl-6-tert-butyl-4-oxo-8-(2,4,4-trimethylpentan-2-ylcarbamoylamino)chromene-2-carboxamide
SMILESCCCCNC(=O)c1cc(=O)c2cc(C(C)(C)C)cc(NC(=O)NC(C)(C)CC(C)(C)C)c2o1
InChIInChI=1S/C27H41N3O4/c1-10-11-12-28-23(32)21-15-20(31)18-13-17(26(5,6)7)14-19(22(18)34-21)29-24(33)30-27(8,9)16-25(2,3)4/h13-15H,10-12,16H2,1-9H3,(H,28,32)(H2,29,30,33)
InChIKeyXNTQOARRWGAARD-UHFFFAOYSA-N
MW471.64 g/mol
LogP5.96
Rot. Bonds7

About N-butyl-6-tert-butyl-4-oxo-8-(2,4,4-trimethylpentan-2-ylcarbamoylamino)chromene-2-carboxamide

N-butyl-6-tert-butyl-4-oxo-8-(2,4,4-trimethylpentan-2-ylcarbamoylamino)chromene-2-carboxamide (PubChem CID 15291179) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is N-butyl-6-tert-butyl-4-oxo-8-(2,4,4-trimethylpentan-2-ylcarbamoylamino)chromene-2-carboxamide.

Molecular Properties

Compound NameN-butyl-6-tert-butyl-4-oxo-8-(2,4,4-trimethylpentan-2-ylcarbamoylamino)chromene-2-carboxamide
PubChem CID15291179
Molecular FormulaC27H41N3O4
Molecular Weight471.64 g/mol
Exact Mass471.31
IUPAC NameN-butyl-6-tert-butyl-4-oxo-8-(2,4,4-trimethylpentan-2-ylcarbamoylamino)chromene-2-carboxamide
SMILESCCCCNC(=O)c1cc(=O)c2cc(C(C)(C)C)cc(NC(=O)NC(C)(C)CC(C)(C)C)c2o1
InChIInChI=1S/C27H41N3O4/c1-10-11-12-28-23(32)21-15-20(31)18-13-17(26(5,6)7)14-19(22(18)34-21)29-24(33)30-27(8,9)16-25(2,3)4/h13-15H,10-12,16H2,1-9H3,(H,28,32)(H2,29,30,33)
InChIKeyXNTQOARRWGAARD-UHFFFAOYSA-N
XLogP5.96
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[6-tert-butyl-2-(hydrazinecarbonyl)-4-oxochromen-8-yl]urea
CID 101097039
1,3-bis[6-tert-butyl-2-[(hydroxyamino)carbamoyl]-4-oxochromen-8-yl]urea
CID 101097043
N-butyl-4-oxochromene-2-carboxamide
CID 11253603
1-tert-butyl-3-(2,4,4-trimethylpentan-2-yl)urea
CID 58798763
6,8-ditert-butyl-4-oxochromene-2-carboxylate
CID 6919022
1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 115670789
N-[3-(ethylamino)propyl]-4-oxochromene-2-carboxamide
CID 43601604
N-[3-(dimethylamino)propyl]-7-hydroxy-4-oxochromene-2-carboxamide
CID 11853766
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
N-hexyl-7-methoxy-1-benzofuran-2-carboxamide
CID 78870029
2-N-butyl-4-N-(4-tert-butylphenyl)pyridine-2,4-dicarboxamide
CID 109079477
N-butyl-2-(propan-2-ylcarbamoylamino)benzamide
CID 46585555

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-tert-butyl-4-oxo-8-(2,4,4-trimethylpentan-2-ylcarbamoylamino)chromene-2-carboxamide?
The IUPAC name of N-butyl-6-tert-butyl-4-oxo-8-(2,4,4-trimethylpentan-2-ylcarbamoylamino)chromene-2-carboxamide (CID 15291179) is N-butyl-6-tert-butyl-4-oxo-8-(2,4,4-trimethylpentan-2-ylcarbamoylamino)chromene-2-carboxamide.
What is the SMILES notation for N-butyl-6-tert-butyl-4-oxo-8-(2,4,4-trimethylpentan-2-ylcarbamoylamino)chromene-2-carboxamide?
The canonical SMILES for N-butyl-6-tert-butyl-4-oxo-8-(2,4,4-trimethylpentan-2-ylcarbamoylamino)chromene-2-carboxamide is CCCCNC(=O)c1cc(=O)c2cc(C(C)(C)C)cc(NC(=O)NC(C)(C)CC(C)(C)C)c2o1.
What is the InChIKey of N-butyl-6-tert-butyl-4-oxo-8-(2,4,4-trimethylpentan-2-ylcarbamoylamino)chromene-2-carboxamide?
The InChIKey is XNTQOARRWGAARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4/c1-10-11-12-28-23(32)21-15-20(31)18-13-17(26(5,6)7)14-19(22(18)34-21)29-24(33)30-27(8,9)16-25(2,3)4/h13-15H,10-12,16H2,1-9H3,(H,28,32)(H2,29,30,33).
What are the key properties of N-butyl-6-tert-butyl-4-oxo-8-(2,4,4-trimethylpentan-2-ylcarbamoylamino)chromene-2-carboxamide?
N-butyl-6-tert-butyl-4-oxo-8-(2,4,4-trimethylpentan-2-ylcarbamoylamino)chromene-2-carboxamide has a molecular weight of 471.64 g/mol, XLogP of 5.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-tert-butyl-4-oxo-8-(2,4,4-trimethylpentan-2-ylcarbamoylamino)chromene-2-carboxamide is sourced from PubChem (CID 15291179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).