N-[3-(1-cyclohexylpyrrol-2-yl)prop-2-ynyl]-4-methoxyaniline

C20H24N2O — CID 175151860

IUPACN-[3-(1-cyclohexylpyrrol-2-yl)prop-2-ynyl]-4-methoxyaniline
SMILESCOc1ccc(NCC#Cc2cccn2C2CCCCC2)cc1
InChIInChI=1S/C20H24N2O/c1-23-20-13-11-17(12-14-20)21-15-5-9-19-10-6-16-22(19)18-7-3-2-4-8-18/h6,10-14,16,18,21H,2-4,7-8,15H2,1H3
InChIKeySPBVJFGHBMVNKV-UHFFFAOYSA-N
MW308.43 g/mol
LogP4.47
Rot. Bonds4

About N-[3-(1-cyclohexylpyrrol-2-yl)prop-2-ynyl]-4-methoxyaniline

N-[3-(1-cyclohexylpyrrol-2-yl)prop-2-ynyl]-4-methoxyaniline (PubChem CID 175151860) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is N-[3-(1-cyclohexylpyrrol-2-yl)prop-2-ynyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[3-(1-cyclohexylpyrrol-2-yl)prop-2-ynyl]-4-methoxyaniline
PubChem CID175151860
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC NameN-[3-(1-cyclohexylpyrrol-2-yl)prop-2-ynyl]-4-methoxyaniline
SMILESCOc1ccc(NCC#Cc2cccn2C2CCCCC2)cc1
InChIInChI=1S/C20H24N2O/c1-23-20-13-11-17(12-14-20)21-15-5-9-19-10-6-16-22(19)18-7-3-2-4-8-18/h6,10-14,16,18,21H,2-4,7-8,15H2,1H3
InChIKeySPBVJFGHBMVNKV-UHFFFAOYSA-N
XLogP4.47
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-2-(2-cyclohexylethynyl)pyrrole
CID 175159685
2-[3-(4-methoxyanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337919
6-[(2S)-1-cyclohexylpyrrolidin-2-yl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 124980413
N-(4-methoxyphenyl)cyclooctanamine
CID 29275692
6-[(2R)-1-cyclohexylpyrrolidin-2-yl]-N-[2-(4-methoxyphenoxy)ethyl]pyridin-2-amine
CID 124953976
(3aR,7aR)-2-[(4-methoxyanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2247597
1-cyclopentyl-N-[(3-methoxyphenyl)methyl]-4-methylimidazol-2-amine
CID 106563505
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone
CID 110655150
N-[(4-cyclopropylphenyl)methyl]-4-methoxyaniline
CID 79979621
1-cyclopentyl-3-(4-methoxyanilino)propan-2-ol
CID 103157166
N-[4-(4-methoxyphenoxy)but-2-ynyl]cyclopentanamine
CID 2195603
4-methoxy-N-[2-(1-methylpyrrol-2-yl)ethyl]aniline
CID 172562099

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-cyclohexylpyrrol-2-yl)prop-2-ynyl]-4-methoxyaniline?
The IUPAC name of N-[3-(1-cyclohexylpyrrol-2-yl)prop-2-ynyl]-4-methoxyaniline (CID 175151860) is N-[3-(1-cyclohexylpyrrol-2-yl)prop-2-ynyl]-4-methoxyaniline.
What is the SMILES notation for N-[3-(1-cyclohexylpyrrol-2-yl)prop-2-ynyl]-4-methoxyaniline?
The canonical SMILES for N-[3-(1-cyclohexylpyrrol-2-yl)prop-2-ynyl]-4-methoxyaniline is COc1ccc(NCC#Cc2cccn2C2CCCCC2)cc1.
What is the InChIKey of N-[3-(1-cyclohexylpyrrol-2-yl)prop-2-ynyl]-4-methoxyaniline?
The InChIKey is SPBVJFGHBMVNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-23-20-13-11-17(12-14-20)21-15-5-9-19-10-6-16-22(19)18-7-3-2-4-8-18/h6,10-14,16,18,21H,2-4,7-8,15H2,1H3.
What are the key properties of N-[3-(1-cyclohexylpyrrol-2-yl)prop-2-ynyl]-4-methoxyaniline?
N-[3-(1-cyclohexylpyrrol-2-yl)prop-2-ynyl]-4-methoxyaniline has a molecular weight of 308.43 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-cyclohexylpyrrol-2-yl)prop-2-ynyl]-4-methoxyaniline is sourced from PubChem (CID 175151860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).