N-(4-tert-butylcyclohexyl)-N-[[4-(formazan-3-ylcarbamoyl)phenyl]methyl]-2,3-dihydro-1H-indene-1-carboxamide

C29H38N6O2 — CID 173076058

IUPACN-(4-tert-butylcyclohexyl)-N-[[4-(formazan-3-ylcarbamoyl)phenyl]methyl]-2,3-dihydro-1H-indene-1-carboxamide
SMILES[H]/N=N/C(=NN)NC(=O)c1ccc(CN(C(=O)C2CCc3ccccc32)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C29H38N6O2/c1-29(2,3)22-13-15-23(16-14-22)35(27(37)25-17-12-20-6-4-5-7-24(20)25)18-19-8-10-21(11-9-19)26(36)32-28(33-30)34-31/h4-11,22-23,25,30H,12-18,31H2,1-3H3,(H,32,34,36)/b33-30+
InChIKeyVAAZWKSIXJXVKA-KKYHWDRJSA-N
MW502.66 g/mol
LogP5.34
Rot. Bonds5

About N-(4-tert-butylcyclohexyl)-N-[[4-(formazan-3-ylcarbamoyl)phenyl]methyl]-2,3-dihydro-1H-indene-1-carboxamide

N-(4-tert-butylcyclohexyl)-N-[[4-(formazan-3-ylcarbamoyl)phenyl]methyl]-2,3-dihydro-1H-indene-1-carboxamide (PubChem CID 173076058) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-(4-tert-butylcyclohexyl)-N-[[4-(formazan-3-ylcarbamoyl)phenyl]methyl]-2,3-dihydro-1H-indene-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylcyclohexyl)-N-[[4-(formazan-3-ylcarbamoyl)phenyl]methyl]-2,3-dihydro-1H-indene-1-carboxamide
PubChem CID173076058
Molecular FormulaC29H38N6O2
Molecular Weight502.66 g/mol
Exact Mass502.31
IUPAC NameN-(4-tert-butylcyclohexyl)-N-[[4-(formazan-3-ylcarbamoyl)phenyl]methyl]-2,3-dihydro-1H-indene-1-carboxamide
SMILES[H]/N=N/C(=NN)NC(=O)c1ccc(CN(C(=O)C2CCc3ccccc32)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C29H38N6O2/c1-29(2,3)22-13-15-23(16-14-22)35(27(37)25-17-12-20-6-4-5-7-24(20)25)18-19-8-10-21(11-9-19)26(36)32-28(33-30)34-31/h4-11,22-23,25,30H,12-18,31H2,1-3H3,(H,32,34,36)/b33-30+
InChIKeyVAAZWKSIXJXVKA-KKYHWDRJSA-N
XLogP5.34
TPSA124.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[(4-tert-butylcyclohexyl)-(4-oxo-4-phenylbutanoyl)amino]methyl]-N-(didiazenylmethyl)benzamide
CID 91469477
N-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide
CID 171931958
4-[[(4-tert-butylcyclohexyl)-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide
CID 161046571
N-(4-tert-butylcyclohexyl)-N-[[4-(didiazenylmethylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide
CID 90993094
4-[[(4-tert-butylcyclohexyl)-(4-propan-2-yloxybenzoyl)amino]methyl]-N-(didiazenylmethyl)benzamide
CID 91562605
N-[amino(diazenyl)methylidene]-4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
CID 142027412
4-[[2,2-diphenylethyl-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]amino]methyl]-N-formazan-3-ylbenzamide
CID 171930776
methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate
CID 22502074
N-(4-tert-butylcyclohexyl)-5-sulfanyl-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide;methane
CID 160582992
N-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-4-[[(4-tert-butylcyclohexyl)-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide
CID 142027678
4-[[benzoyl(cyclopropyl)amino]methyl]-N-methylbenzamide
CID 33351912
4-[[(4-tert-butylcyclohexyl)-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]amino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
CID 142027014

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylcyclohexyl)-N-[[4-(formazan-3-ylcarbamoyl)phenyl]methyl]-2,3-dihydro-1H-indene-1-carboxamide?
The IUPAC name of N-(4-tert-butylcyclohexyl)-N-[[4-(formazan-3-ylcarbamoyl)phenyl]methyl]-2,3-dihydro-1H-indene-1-carboxamide (CID 173076058) is N-(4-tert-butylcyclohexyl)-N-[[4-(formazan-3-ylcarbamoyl)phenyl]methyl]-2,3-dihydro-1H-indene-1-carboxamide.
What is the SMILES notation for N-(4-tert-butylcyclohexyl)-N-[[4-(formazan-3-ylcarbamoyl)phenyl]methyl]-2,3-dihydro-1H-indene-1-carboxamide?
The canonical SMILES for N-(4-tert-butylcyclohexyl)-N-[[4-(formazan-3-ylcarbamoyl)phenyl]methyl]-2,3-dihydro-1H-indene-1-carboxamide is [H]/N=N/C(=NN)NC(=O)c1ccc(CN(C(=O)C2CCc3ccccc32)C2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of N-(4-tert-butylcyclohexyl)-N-[[4-(formazan-3-ylcarbamoyl)phenyl]methyl]-2,3-dihydro-1H-indene-1-carboxamide?
The InChIKey is VAAZWKSIXJXVKA-KKYHWDRJSA-N. The full InChI is InChI=1S/C29H38N6O2/c1-29(2,3)22-13-15-23(16-14-22)35(27(37)25-17-12-20-6-4-5-7-24(20)25)18-19-8-10-21(11-9-19)26(36)32-28(33-30)34-31/h4-11,22-23,25,30H,12-18,31H2,1-3H3,(H,32,34,36)/b33-30+.
What are the key properties of N-(4-tert-butylcyclohexyl)-N-[[4-(formazan-3-ylcarbamoyl)phenyl]methyl]-2,3-dihydro-1H-indene-1-carboxamide?
N-(4-tert-butylcyclohexyl)-N-[[4-(formazan-3-ylcarbamoyl)phenyl]methyl]-2,3-dihydro-1H-indene-1-carboxamide has a molecular weight of 502.66 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohexyl)-N-[[4-(formazan-3-ylcarbamoyl)phenyl]methyl]-2,3-dihydro-1H-indene-1-carboxamide is sourced from PubChem (CID 173076058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).