4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid

C24H32N2O2 — CID 20891371

IUPAC4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCc1ccccc1Cn1c(C)c(CNCCC2=CCCCC2)c(C(=O)O)c1C
InChIInChI=1S/C24H32N2O2/c1-17-9-7-8-12-21(17)16-26-18(2)22(23(19(26)3)24(27)28)15-25-14-13-20-10-5-4-6-11-20/h7-10,12,25H,4-6,11,13-16H2,1-3H3,(H,27,28)
InChIKeyYIMFQAWEDOYZNC-UHFFFAOYSA-N
MW380.53 g/mol
LogP5.14
Rot. Bonds8

About 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid

4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 20891371) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid
PubChem CID20891371
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCc1ccccc1Cn1c(C)c(CNCCC2=CCCCC2)c(C(=O)O)c1C
InChIInChI=1S/C24H32N2O2/c1-17-9-7-8-12-21(17)16-26-18(2)22(23(19(26)3)24(27)28)15-25-14-13-20-10-5-4-6-11-20/h7-10,12,25H,4-6,11,13-16H2,1-3H3,(H,27,28)
InChIKeyYIMFQAWEDOYZNC-UHFFFAOYSA-N
XLogP5.14
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891814
2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[[2-(3,4,5-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
CID 20891621
N-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 17210334
1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108972518
1-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[(2-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109146362
2,5-dimethyl-1-[(2-methylphenyl)methyl]-4-[(1-phenylethylamino)methyl]pyrrole-3-carboxylic acid
CID 20891358
2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzamide
CID 55061824
1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-[[(2-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891701
1-[(2,5-dimethylphenyl)methyl]-2,5-dimethyl-4-[[2-(2,3,4-trimethoxyphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
CID 20891552
3-[[2-(cyclohexen-1-yl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methylindole-2-carboxylic acid
CID 53209163
1-[(2,5-dimethylphenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891535
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethylphenyl)acetamide
CID 92682179

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid (CID 20891371) is 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid is Cc1ccccc1Cn1c(C)c(CNCCC2=CCCCC2)c(C(=O)O)c1C.
What is the InChIKey of 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is YIMFQAWEDOYZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-17-9-7-8-12-21(17)16-26-18(2)22(23(19(26)3)24(27)28)15-25-14-13-20-10-5-4-6-11-20/h7-10,12,25H,4-6,11,13-16H2,1-3H3,(H,27,28).
What are the key properties of 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid?
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 380.53 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclohexen-1-yl)ethylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20891371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).