methyl 2-[[3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate

C26H32N2O3 — CID 7287502

IUPACmethyl 2-[[3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate
SMILESCOCCCN(Cc1ccccc1C(=O)OC)Cc1cccn1Cc1ccccc1C
InChIInChI=1S/C26H32N2O3/c1-21-10-4-5-11-22(21)19-28-16-8-13-24(28)20-27(15-9-17-30-2)18-23-12-6-7-14-25(23)26(29)31-3/h4-8,10-14,16H,9,15,17-20H2,1-3H3
InChIKeyFPABOBXSKLHDGC-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.67
Rot. Bonds11

About methyl 2-[[3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate

methyl 2-[[3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate (PubChem CID 7287502) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is methyl 2-[[3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate
PubChem CID7287502
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Namemethyl 2-[[3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate
SMILESCOCCCN(Cc1ccccc1C(=O)OC)Cc1cccn1Cc1ccccc1C
InChIInChI=1S/C26H32N2O3/c1-21-10-4-5-11-22(21)19-28-16-8-13-24(28)20-27(15-9-17-30-2)18-23-12-6-7-14-25(23)26(29)31-3/h4-8,10-14,16H,9,15,17-20H2,1-3H3
InChIKeyFPABOBXSKLHDGC-UHFFFAOYSA-N
XLogP4.67
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 42763820
methyl 2-[[2-methoxyethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate
CID 7411908
2,6-dimethoxy-N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5039789
4-fluoro-N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5182735
3-chloro-N-(3-methoxypropyl)-2,2-dimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 5127016
methyl 2-[[bis(2-methoxyethyl)amino]methyl]benzoate
CID 82969793
3-cyclopentyl-N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 5015038
1-[2-methoxyethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]pentan-2-ol
CID 42794861
N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-nitrobenzamide
CID 3967482
N-[(1-benzylpyrrol-2-yl)methyl]-3-methoxy-N-[(4-methylphenyl)methyl]propan-1-amine
CID 7226372
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxy-N-(3-methoxypropyl)benzamide
CID 3275693
2-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763860

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-[[3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate (CID 7287502) is methyl 2-[[3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate is COCCCN(Cc1ccccc1C(=O)OC)Cc1cccn1Cc1ccccc1C.
What is the InChIKey of methyl 2-[[3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate?
The InChIKey is FPABOBXSKLHDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-21-10-4-5-11-22(21)19-28-16-8-13-24(28)20-27(15-9-17-30-2)18-23-12-6-7-14-25(23)26(29)31-3/h4-8,10-14,16H,9,15,17-20H2,1-3H3.
What are the key properties of methyl 2-[[3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate?
methyl 2-[[3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate has a molecular weight of 420.55 g/mol, XLogP of 4.67, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate is sourced from PubChem (CID 7287502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).