formic acid;N-[2-(2-methoxyphenyl)ethyl]-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide

C23H28N4O4 — CID 154903848

IUPACformic acid;N-[2-(2-methoxyphenyl)ethyl]-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide
SMILESCOc1ccccc1CCNC(=O)N1CCCC1c1nc2c(C)cccc2[nH]1.O=CO
InChIInChI=1S/C22H26N4O2.CH2O2/c1-15-7-5-9-17-20(15)25-21(24-17)18-10-6-14-26(18)22(27)23-13-12-16-8-3-4-11-19(16)28-2;2-1-3/h3-5,7-9,11,18H,6,10,12-14H2,1-2H3,(H,23,27)(H,24,25);1H,(H,2,3)
InChIKeyYNTWISNICROUGQ-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.67
Rot. Bonds5

About formic acid;N-[2-(2-methoxyphenyl)ethyl]-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide

formic acid;N-[2-(2-methoxyphenyl)ethyl]-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide (PubChem CID 154903848) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is formic acid;N-[2-(2-methoxyphenyl)ethyl]-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Nameformic acid;N-[2-(2-methoxyphenyl)ethyl]-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide
PubChem CID154903848
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Nameformic acid;N-[2-(2-methoxyphenyl)ethyl]-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide
SMILESCOc1ccccc1CCNC(=O)N1CCCC1c1nc2c(C)cccc2[nH]1.O=CO
InChIInChI=1S/C22H26N4O2.CH2O2/c1-15-7-5-9-17-20(15)25-21(24-17)18-10-6-14-26(18)22(27)23-13-12-16-8-3-4-11-19(16)28-2;2-1-3/h3-5,7-9,11,18H,6,10,12-14H2,1-2H3,(H,23,27)(H,24,25);1H,(H,2,3)
InChIKeyYNTWISNICROUGQ-UHFFFAOYSA-N
XLogP3.67
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1H-benzimidazol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
CID 129366444
(2S)-2-(1H-benzimidazol-2-yl)-N-[2-(3-methyl-2-pyridinyl)ethyl]pyrrolidine-1-carboxamide
CID 125144818
2-(1H-benzimidazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carboxamide
CID 121239371
1-[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 91794110
1-cyclopropyl-4-methyl-3-[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 175645173
N-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxamide
CID 167756273
5-chloro-3-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 95189791
2-methyl-3-[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 91839594
2-methyl-3-[(2R)-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 124756310
2-[(2S)-1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-2-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136850480
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpyrrolidine-1-carboxamide
CID 53039498
(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpyrrolidine-1-carboxamide
CID 95057959

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[2-(2-methoxyphenyl)ethyl]-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of formic acid;N-[2-(2-methoxyphenyl)ethyl]-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide (CID 154903848) is formic acid;N-[2-(2-methoxyphenyl)ethyl]-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for formic acid;N-[2-(2-methoxyphenyl)ethyl]-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for formic acid;N-[2-(2-methoxyphenyl)ethyl]-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide is COc1ccccc1CCNC(=O)N1CCCC1c1nc2c(C)cccc2[nH]1.O=CO.
What is the InChIKey of formic acid;N-[2-(2-methoxyphenyl)ethyl]-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is YNTWISNICROUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2.CH2O2/c1-15-7-5-9-17-20(15)25-21(24-17)18-10-6-14-26(18)22(27)23-13-12-16-8-3-4-11-19(16)28-2;2-1-3/h3-5,7-9,11,18H,6,10,12-14H2,1-2H3,(H,23,27)(H,24,25);1H,(H,2,3).
What are the key properties of formic acid;N-[2-(2-methoxyphenyl)ethyl]-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide?
formic acid;N-[2-(2-methoxyphenyl)ethyl]-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[2-(2-methoxyphenyl)ethyl]-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 154903848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).