benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C18H22N2O3 — CID 170895690

IUPACbenzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCc2ccccc2)c(C)c1C(=O)CN(C)C
InChIInChI=1S/C18H22N2O3/c1-12-16(15(21)10-20(3)4)13(2)19-17(12)18(22)23-11-14-8-6-5-7-9-14/h5-9,19H,10-11H2,1-4H3
InChIKeyNQVJZYQMPQDEEO-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.73
Rot. Bonds6

About benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 170895690) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID170895690
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Namebenzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCc2ccccc2)c(C)c1C(=O)CN(C)C
InChIInChI=1S/C18H22N2O3/c1-12-16(15(21)10-20(3)4)13(2)19-17(12)18(22)23-11-14-8-6-5-7-9-14/h5-9,19H,10-11H2,1-4H3
InChIKeyNQVJZYQMPQDEEO-UHFFFAOYSA-N
XLogP2.73
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3,5-dimethyl-4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)carbamoyl]-1H-pyrrole-2-carboxylate
CID 15421768
benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 1268773
ethyl 3,5-dimethyl-4-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate
CID 590700
3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
CID 25181284
benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11134630
ethyl 4-[benzyl(ethyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3516221
ethyl 4-[2-[benzenesulfonyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42666842
benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 1230917
3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 141106715
benzyl 5-[2,2-dichloro-1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 10697978
benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate
CID 14056635
ethyl 4-[2-[furan-2-carbonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42670603

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 170895690) is benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)OCc2ccccc2)c(C)c1C(=O)CN(C)C.
What is the InChIKey of benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is NQVJZYQMPQDEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12-16(15(21)10-20(3)4)13(2)19-17(12)18(22)23-11-14-8-6-5-7-9-14/h5-9,19H,10-11H2,1-4H3.
What are the key properties of benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 170895690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).