N-[4-butan-2-yl-3-[(4-tert-butylcyclohexanecarbonyl)amino]-5-isocyanatophenyl]-4-tert-butylcyclohexane-1-carboxamide

C33H51N3O3 — CID 140809558

IUPACN-[4-butan-2-yl-3-[(4-tert-butylcyclohexanecarbonyl)amino]-5-isocyanatophenyl]-4-tert-butylcyclohexane-1-carboxamide
SMILESCCC(C)c1c(N=C=O)cc(NC(=O)C2CCC(C(C)(C)C)CC2)cc1NC(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C33H51N3O3/c1-9-21(2)29-27(34-20-37)18-26(35-30(38)22-10-14-24(15-11-22)32(3,4)5)19-28(29)36-31(39)23-12-16-25(17-13-23)33(6,7)8/h18-19,21-25H,9-17H2,1-8H3,(H,35,38)(H,36,39)
InChIKeyNOVLLCIIYKKNEO-UHFFFAOYSA-N
MW537.79 g/mol
LogP8.75
Rot. Bonds7

About N-[4-butan-2-yl-3-[(4-tert-butylcyclohexanecarbonyl)amino]-5-isocyanatophenyl]-4-tert-butylcyclohexane-1-carboxamide

N-[4-butan-2-yl-3-[(4-tert-butylcyclohexanecarbonyl)amino]-5-isocyanatophenyl]-4-tert-butylcyclohexane-1-carboxamide (PubChem CID 140809558) has the molecular formula C33H51N3O3 and a molecular weight of 537.79 g/mol. Its IUPAC name is N-[4-butan-2-yl-3-[(4-tert-butylcyclohexanecarbonyl)amino]-5-isocyanatophenyl]-4-tert-butylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-butan-2-yl-3-[(4-tert-butylcyclohexanecarbonyl)amino]-5-isocyanatophenyl]-4-tert-butylcyclohexane-1-carboxamide
PubChem CID140809558
Molecular FormulaC33H51N3O3
Molecular Weight537.79 g/mol
Exact Mass537.39
IUPAC NameN-[4-butan-2-yl-3-[(4-tert-butylcyclohexanecarbonyl)amino]-5-isocyanatophenyl]-4-tert-butylcyclohexane-1-carboxamide
SMILESCCC(C)c1c(N=C=O)cc(NC(=O)C2CCC(C(C)(C)C)CC2)cc1NC(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C33H51N3O3/c1-9-21(2)29-27(34-20-37)18-26(35-30(38)22-10-14-24(15-11-22)32(3,4)5)19-28(29)36-31(39)23-12-16-25(17-13-23)33(6,7)8/h18-19,21-25H,9-17H2,1-8H3,(H,35,38)(H,36,39)
InChIKeyNOVLLCIIYKKNEO-UHFFFAOYSA-N
XLogP8.75
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.79
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[4-butan-2-yl-3-[(4-tert-butylcyclohexanecarbonyl)amino]-5-formamidophenyl]-4-tert-butylcyclohexane-1-carboxamide
CID 130404884
N-[3-acetamido-5-[(4-tert-butylcyclohexanecarbonyl)amino]phenyl]-4-tert-butylcyclohexane-1-carboxamide
CID 130404848
4-tert-butyl-N-[2-methyl-5-(propanoylamino)phenyl]cyclohexane-1-carboxamide
CID 46467347
N-(3-amino-5-fluorophenyl)-4-tert-butylcyclohexane-1-carboxamide
CID 107333878
4-tert-butyl-N-[4-(dimethylsulfamoyl)phenyl]cyclohexane-1-carboxamide
CID 7918659
N-[3,5-bis[(4-propylcyclohexanecarbonyl)amino]phenyl]-4-propylcyclohexane-1-carboxamide;methane
CID 159362022
N-[2-[(2S)-butan-2-yl]phenyl]cyclopropanecarboxamide
CID 9497565
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-4-tert-butylcyclohexane-1-carboxamide
CID 64556065
N-[4-(1-aminopropyl)phenyl]cyclopropanecarboxamide
CID 82359770
4-tert-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 841730
5-[(4-butylcyclohexanecarbonyl)amino]-2-(4-tert-butylcyclohexyl)benzene-1,3-dicarboxamide
CID 176728999
N-[2-fluoro-5-(2-methylbutanoylamino)phenyl]cyclopropanecarboxamide
CID 42948485

Frequently Asked Questions

What is the IUPAC name of N-[4-butan-2-yl-3-[(4-tert-butylcyclohexanecarbonyl)amino]-5-isocyanatophenyl]-4-tert-butylcyclohexane-1-carboxamide?
The IUPAC name of N-[4-butan-2-yl-3-[(4-tert-butylcyclohexanecarbonyl)amino]-5-isocyanatophenyl]-4-tert-butylcyclohexane-1-carboxamide (CID 140809558) is N-[4-butan-2-yl-3-[(4-tert-butylcyclohexanecarbonyl)amino]-5-isocyanatophenyl]-4-tert-butylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-butan-2-yl-3-[(4-tert-butylcyclohexanecarbonyl)amino]-5-isocyanatophenyl]-4-tert-butylcyclohexane-1-carboxamide?
The canonical SMILES for N-[4-butan-2-yl-3-[(4-tert-butylcyclohexanecarbonyl)amino]-5-isocyanatophenyl]-4-tert-butylcyclohexane-1-carboxamide is CCC(C)c1c(N=C=O)cc(NC(=O)C2CCC(C(C)(C)C)CC2)cc1NC(=O)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of N-[4-butan-2-yl-3-[(4-tert-butylcyclohexanecarbonyl)amino]-5-isocyanatophenyl]-4-tert-butylcyclohexane-1-carboxamide?
The InChIKey is NOVLLCIIYKKNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N3O3/c1-9-21(2)29-27(34-20-37)18-26(35-30(38)22-10-14-24(15-11-22)32(3,4)5)19-28(29)36-31(39)23-12-16-25(17-13-23)33(6,7)8/h18-19,21-25H,9-17H2,1-8H3,(H,35,38)(H,36,39).
What are the key properties of N-[4-butan-2-yl-3-[(4-tert-butylcyclohexanecarbonyl)amino]-5-isocyanatophenyl]-4-tert-butylcyclohexane-1-carboxamide?
N-[4-butan-2-yl-3-[(4-tert-butylcyclohexanecarbonyl)amino]-5-isocyanatophenyl]-4-tert-butylcyclohexane-1-carboxamide has a molecular weight of 537.79 g/mol, XLogP of 8.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-butan-2-yl-3-[(4-tert-butylcyclohexanecarbonyl)amino]-5-isocyanatophenyl]-4-tert-butylcyclohexane-1-carboxamide is sourced from PubChem (CID 140809558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).