N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide

C36H46N4O2 — CID 166959761

IUPACN-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide
SMILESC/N=C/C1CCC(C(=O)N(CC2CCC(c3ccc(OC)c(C)c3)CC2)c2cccc(-c3cnn(C4CC4)c3)c2)CC1
InChIInChI=1S/C36H46N4O2/c1-25-19-31(15-18-35(25)42-3)28-11-9-27(10-12-28)23-39(36(41)29-13-7-26(8-14-29)21-37-2)34-6-4-5-30(20-34)32-22-38-40(24-32)33-16-17-33/h4-6,15,18-22,24,26-29,33H,7-14,16-17,23H2,1-3H3/b37-21+
InChIKeyXXEJZLHZOMMTNI-FDALDRLYSA-N
MW566.79 g/mol
LogP8.02
Rot. Bonds9

About N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide

N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide (PubChem CID 166959761) has the molecular formula C36H46N4O2 and a molecular weight of 566.79 g/mol. Its IUPAC name is N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide
PubChem CID166959761
Molecular FormulaC36H46N4O2
Molecular Weight566.79 g/mol
Exact Mass566.36
IUPAC NameN-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide
SMILESC/N=C/C1CCC(C(=O)N(CC2CCC(c3ccc(OC)c(C)c3)CC2)c2cccc(-c3cnn(C4CC4)c3)c2)CC1
InChIInChI=1S/C36H46N4O2/c1-25-19-31(15-18-35(25)42-3)28-11-9-27(10-12-28)23-39(36(41)29-13-7-26(8-14-29)21-37-2)34-6-4-5-30(20-34)32-22-38-40(24-32)33-16-17-33/h4-6,15,18-22,24,26-29,33H,7-14,16-17,23H2,1-3H3/b37-21+
InChIKeyXXEJZLHZOMMTNI-FDALDRLYSA-N
XLogP8.02
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide (CID 166959761) is N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide is C/N=C/C1CCC(C(=O)N(CC2CCC(c3ccc(OC)c(C)c3)CC2)c2cccc(-c3cnn(C4CC4)c3)c2)CC1.
What is the InChIKey of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide?
The InChIKey is XXEJZLHZOMMTNI-FDALDRLYSA-N. The full InChI is InChI=1S/C36H46N4O2/c1-25-19-31(15-18-35(25)42-3)28-11-9-27(10-12-28)23-39(36(41)29-13-7-26(8-14-29)21-37-2)34-6-4-5-30(20-34)32-22-38-40(24-32)33-16-17-33/h4-6,15,18-22,24,26-29,33H,7-14,16-17,23H2,1-3H3/b37-21+.
What are the key properties of N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide?
N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide has a molecular weight of 566.79 g/mol, XLogP of 8.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-cyclopropylpyrazol-4-yl)phenyl]-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]-4-(methyliminomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 166959761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).