methyl 4-[2-[(2-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C22H27ClN2O5 — CID 83283883

IUPACmethyl 4-[2-[(2-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOCCCN(C(=O)c1ccccc1Cl)C(C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C
InChIInChI=1S/C22H27ClN2O5/c1-13-18(14(2)24-19(13)22(28)30-5)20(26)15(3)25(11-8-12-29-4)21(27)16-9-6-7-10-17(16)23/h6-7,9-10,15,24H,8,11-12H2,1-5H3
InChIKeyWXIXVOSGZFAJFN-UHFFFAOYSA-N
MW434.92 g/mol
LogP3.82
Rot. Bonds9

About methyl 4-[2-[(2-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[2-[(2-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 83283883) has the molecular formula C22H27ClN2O5 and a molecular weight of 434.92 g/mol. Its IUPAC name is methyl 4-[2-[(2-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(2-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID83283883
Molecular FormulaC22H27ClN2O5
Molecular Weight434.92 g/mol
Exact Mass434.16
IUPAC Namemethyl 4-[2-[(2-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOCCCN(C(=O)c1ccccc1Cl)C(C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C
InChIInChI=1S/C22H27ClN2O5/c1-13-18(14(2)24-19(13)22(28)30-5)20(26)15(3)25(11-8-12-29-4)21(27)16-9-6-7-10-17(16)23/h6-7,9-10,15,24H,8,11-12H2,1-5H3
InChIKeyWXIXVOSGZFAJFN-UHFFFAOYSA-N
XLogP3.82
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674362
methyl 4-[(2S)-2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141567
methyl 4-[(2S)-2-[(4-chlorobenzoyl)-(3-ethoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141686
ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141230
ethyl 4-[(2S)-2-[furan-2-carbonyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141251
ethyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674413
ethyl 4-[(2S)-2-[(2-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141299
methyl 4-[2-[ethylcarbamoyl(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674514
methyl 4-[2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674823
ethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141252
ethyl 4-[(2R)-2-[(2-chlorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141858
ethyl 4-[2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822503

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(2-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 83283883) is methyl 4-[2-[(2-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(2-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(2-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COCCCN(C(=O)c1ccccc1Cl)C(C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C.
What is the InChIKey of methyl 4-[2-[(2-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is WXIXVOSGZFAJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5/c1-13-18(14(2)24-19(13)22(28)30-5)20(26)15(3)25(11-8-12-29-4)21(27)16-9-6-7-10-17(16)23/h6-7,9-10,15,24H,8,11-12H2,1-5H3.
What are the key properties of methyl 4-[2-[(2-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[2-[(2-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 434.92 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2-chlorobenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 83283883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).