4-[[3-[benzyl(propan-2-yl)amino]propylamino]methyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid

C27H34ClN3O2 — CID 20957957

IUPAC4-[[3-[benzyl(propan-2-yl)amino]propylamino]methyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(CNCCCN(Cc2ccccc2)C(C)C)c(C(=O)O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C27H34ClN3O2/c1-19(2)30(18-22-9-6-5-7-10-22)16-8-15-29-17-25-20(3)31(21(4)26(25)27(32)33)24-13-11-23(28)12-14-24/h5-7,9-14,19,29H,8,15-18H2,1-4H3,(H,32,33)
InChIKeyXDVHZBYGTMOLJP-UHFFFAOYSA-N
MW468.04 g/mol
LogP5.84
Rot. Bonds11

About 4-[[3-[benzyl(propan-2-yl)amino]propylamino]methyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid

4-[[3-[benzyl(propan-2-yl)amino]propylamino]methyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 20957957) has the molecular formula C27H34ClN3O2 and a molecular weight of 468.04 g/mol. Its IUPAC name is 4-[[3-[benzyl(propan-2-yl)amino]propylamino]methyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[benzyl(propan-2-yl)amino]propylamino]methyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID20957957
Molecular FormulaC27H34ClN3O2
Molecular Weight468.04 g/mol
Exact Mass467.23
IUPAC Name4-[[3-[benzyl(propan-2-yl)amino]propylamino]methyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(CNCCCN(Cc2ccccc2)C(C)C)c(C(=O)O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C27H34ClN3O2/c1-19(2)30(18-22-9-6-5-7-10-22)16-8-15-29-17-25-20(3)31(21(4)26(25)27(32)33)24-13-11-23(28)12-14-24/h5-7,9-14,19,29H,8,15-18H2,1-4H3,(H,32,33)
InChIKeyXDVHZBYGTMOLJP-UHFFFAOYSA-N
XLogP5.84
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.04
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[benzyl(ethyl)amino]propylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20957545
N'-benzyl-N'-propan-2-ylheptane-1,7-diamine
CID 28597865
N'-benzyl-N-(2-methylpropyl)-N'-propan-2-ylpentane-1,5-diamine
CID 62423460
1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-4-ethyl-2-methylpyrrole-3-carboxylic acid
CID 173206138
3-[benzyl(propan-2-yl)amino]-N-[(2-chlorophenyl)methyl]propanamide
CID 109021357
2,5-dimethyl-1-(4-methylphenyl)-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20958002
1-[benzyl-[4-[7-[4-[benzyl(1-hydroxyethyl)amino]butylamino]heptylamino]butyl]amino]ethanol
CID 19757907
2-[benzyl(propan-2-yl)amino]-N-[3-(dimethylamino)propyl]acetamide
CID 108995244
N-benzyl-2-[(4-chlorophenyl)methylamino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 109257696
1-benzyl-3-ethyl-1-propan-2-ylurea
CID 108890429
N-[[1-(4-chlorophenyl)benzimidazol-2-yl]methyl]-2,4,6-trimethyl-N-propan-2-ylbenzamide
CID 18511837
N'-benzyl-3,3-dimethyl-N'-propan-2-ylhexane-1,6-diamine
CID 65295753

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[benzyl(propan-2-yl)amino]propylamino]methyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 4-[[3-[benzyl(propan-2-yl)amino]propylamino]methyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid (CID 20957957) is 4-[[3-[benzyl(propan-2-yl)amino]propylamino]methyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[3-[benzyl(propan-2-yl)amino]propylamino]methyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[3-[benzyl(propan-2-yl)amino]propylamino]methyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid is Cc1c(CNCCCN(Cc2ccccc2)C(C)C)c(C(=O)O)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[[3-[benzyl(propan-2-yl)amino]propylamino]methyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is XDVHZBYGTMOLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O2/c1-19(2)30(18-22-9-6-5-7-10-22)16-8-15-29-17-25-20(3)31(21(4)26(25)27(32)33)24-13-11-23(28)12-14-24/h5-7,9-14,19,29H,8,15-18H2,1-4H3,(H,32,33).
What are the key properties of 4-[[3-[benzyl(propan-2-yl)amino]propylamino]methyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
4-[[3-[benzyl(propan-2-yl)amino]propylamino]methyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 468.04 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[benzyl(propan-2-yl)amino]propylamino]methyl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 20957957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).