N-(2-benzylcyclohexyl)-5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-amine;carbonic acid

C33H36N2O4 — CID 122636310

IUPACN-(2-benzylcyclohexyl)-5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-amine;carbonic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4CC4)cc3)cc2)c1NC1CCCCC1Cc1ccccc1.O=C(O)O
InChIInChI=1S/C32H34N2O.CH2O3/c1-22-31(33-30-10-6-5-9-29(30)21-23-7-3-2-4-8-23)32(35-34-22)28-19-17-27(18-20-28)26-15-13-25(14-16-26)24-11-12-24;2-1(3)4/h2-4,7-8,13-20,24,29-30,33H,5-6,9-12,21H2,1H3;(H2,2,3,4)
InChIKeyNBGFNTJDLHTMBS-UHFFFAOYSA-N
MW524.66 g/mol
LogP8.63
Rot. Bonds7

About N-(2-benzylcyclohexyl)-5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-amine;carbonic acid

N-(2-benzylcyclohexyl)-5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-amine;carbonic acid (PubChem CID 122636310) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is N-(2-benzylcyclohexyl)-5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-amine;carbonic acid.

Molecular Properties

Compound NameN-(2-benzylcyclohexyl)-5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-amine;carbonic acid
PubChem CID122636310
Molecular FormulaC33H36N2O4
Molecular Weight524.66 g/mol
Exact Mass524.27
IUPAC NameN-(2-benzylcyclohexyl)-5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-amine;carbonic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4CC4)cc3)cc2)c1NC1CCCCC1Cc1ccccc1.O=C(O)O
InChIInChI=1S/C32H34N2O.CH2O3/c1-22-31(33-30-10-6-5-9-29(30)21-23-7-3-2-4-8-23)32(35-34-22)28-19-17-27(18-20-28)26-15-13-25(14-16-26)24-11-12-24;2-1(3)4/h2-4,7-8,13-20,24,29-30,33H,5-6,9-12,21H2,1H3;(H2,2,3,4)
InChIKeyNBGFNTJDLHTMBS-UHFFFAOYSA-N
XLogP8.63
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 58.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylcyclohexyl)-5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-amine;carbonic acid?
The IUPAC name of N-(2-benzylcyclohexyl)-5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-amine;carbonic acid (CID 122636310) is N-(2-benzylcyclohexyl)-5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-amine;carbonic acid.
What is the SMILES notation for N-(2-benzylcyclohexyl)-5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-amine;carbonic acid?
The canonical SMILES for N-(2-benzylcyclohexyl)-5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-amine;carbonic acid is Cc1noc(-c2ccc(-c3ccc(C4CC4)cc3)cc2)c1NC1CCCCC1Cc1ccccc1.O=C(O)O.
What is the InChIKey of N-(2-benzylcyclohexyl)-5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-amine;carbonic acid?
The InChIKey is NBGFNTJDLHTMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O.CH2O3/c1-22-31(33-30-10-6-5-9-29(30)21-23-7-3-2-4-8-23)32(35-34-22)28-19-17-27(18-20-28)26-15-13-25(14-16-26)24-11-12-24;2-1(3)4/h2-4,7-8,13-20,24,29-30,33H,5-6,9-12,21H2,1H3;(H2,2,3,4).
What are the key properties of N-(2-benzylcyclohexyl)-5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-amine;carbonic acid?
N-(2-benzylcyclohexyl)-5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-amine;carbonic acid has a molecular weight of 524.66 g/mol, XLogP of 8.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylcyclohexyl)-5-[4-(4-cyclopropylphenyl)phenyl]-3-methyl-1,2-oxazol-4-amine;carbonic acid is sourced from PubChem (CID 122636310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).