N-[3-cyclohexyl-1-(4-methylphenyl)prop-2-ynyl]-4-methoxyaniline

C23H26NO+ — CID 177466195

IUPACN-[3-cyclohexyl-1-(4-methylphenyl)prop-2-ynyl]-4-methoxyaniline
SMILESCOc1ccc(NC(C#C[C+]2CCCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H26NO/c1-18-8-11-20(12-9-18)23(17-10-19-6-4-3-5-7-19)24-21-13-15-22(25-2)16-14-21/h8-9,11-16,23-24H,3-7H2,1-2H3/q+1
InChIKeyBMYJGIPEXSVNML-UHFFFAOYSA-N
MW332.47 g/mol
LogP5.70
Rot. Bonds4

About N-[3-cyclohexyl-1-(4-methylphenyl)prop-2-ynyl]-4-methoxyaniline

N-[3-cyclohexyl-1-(4-methylphenyl)prop-2-ynyl]-4-methoxyaniline (PubChem CID 177466195) has the molecular formula C23H26NO+ and a molecular weight of 332.47 g/mol. Its IUPAC name is N-[3-cyclohexyl-1-(4-methylphenyl)prop-2-ynyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[3-cyclohexyl-1-(4-methylphenyl)prop-2-ynyl]-4-methoxyaniline
PubChem CID177466195
Molecular FormulaC23H26NO+
Molecular Weight332.47 g/mol
Exact Mass332.20
IUPAC NameN-[3-cyclohexyl-1-(4-methylphenyl)prop-2-ynyl]-4-methoxyaniline
SMILESCOc1ccc(NC(C#C[C+]2CCCCC2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H26NO/c1-18-8-11-20(12-9-18)23(17-10-19-6-4-3-5-7-19)24-21-13-15-22(25-2)16-14-21/h8-9,11-16,23-24H,3-7H2,1-2H3/q+1
InChIKeyBMYJGIPEXSVNML-UHFFFAOYSA-N
XLogP5.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.47
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-cyclohexyl-1-(4-methylphenyl)prop-2-ynyl]-4-methoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[cyclopropyl-(4-methylphenyl)methyl]-4-methoxyaniline
CID 43765997
methyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 60991897
2-(4-methoxyanilino)-1-(4-methylphenyl)-2-phenylethanol
CID 101146915
(2S)-2-anilino-2-(4-methoxyphenyl)acetonitrile
CID 899635
1-(113C)methoxy-4-methylbenzene
CID 166176950
2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one
CID 134926686
N-[(1R)-1-cyclohexylethyl]-4-methoxyaniline
CID 101388874
methyl 4-anilino-4-(4-methylphenyl)but-2-ynoate
CID 135025898
ethyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 102078700
1-[bromo-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 51340411
4-methoxy-N-[(1R)-1-phenylundec-2-ynyl]aniline
CID 122206072
N-[1,4-dioxan-2-yl-(4-methylphenyl)methyl]-4-methoxyaniline
CID 162409373

Frequently Asked Questions

What is the IUPAC name of N-[3-cyclohexyl-1-(4-methylphenyl)prop-2-ynyl]-4-methoxyaniline?
The IUPAC name of N-[3-cyclohexyl-1-(4-methylphenyl)prop-2-ynyl]-4-methoxyaniline (CID 177466195) is N-[3-cyclohexyl-1-(4-methylphenyl)prop-2-ynyl]-4-methoxyaniline.
What is the SMILES notation for N-[3-cyclohexyl-1-(4-methylphenyl)prop-2-ynyl]-4-methoxyaniline?
The canonical SMILES for N-[3-cyclohexyl-1-(4-methylphenyl)prop-2-ynyl]-4-methoxyaniline is COc1ccc(NC(C#C[C+]2CCCCC2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[3-cyclohexyl-1-(4-methylphenyl)prop-2-ynyl]-4-methoxyaniline?
The InChIKey is BMYJGIPEXSVNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26NO/c1-18-8-11-20(12-9-18)23(17-10-19-6-4-3-5-7-19)24-21-13-15-22(25-2)16-14-21/h8-9,11-16,23-24H,3-7H2,1-2H3/q+1.
What are the key properties of N-[3-cyclohexyl-1-(4-methylphenyl)prop-2-ynyl]-4-methoxyaniline?
N-[3-cyclohexyl-1-(4-methylphenyl)prop-2-ynyl]-4-methoxyaniline has a molecular weight of 332.47 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclohexyl-1-(4-methylphenyl)prop-2-ynyl]-4-methoxyaniline is sourced from PubChem (CID 177466195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).