methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-propylbenzimidazol-2-yl)amino]ethyl]-1H-pyrrole-3-carboxylate

C21H24N4O4 — CID 51229971

IUPACmethyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-propylbenzimidazol-2-yl)amino]ethyl]-1H-pyrrole-3-carboxylate
SMILESCCCn1c(NC(=O)Cc2[nH]c(C(C)=O)c(C)c2C(=O)OC)nc2ccccc21
InChIInChI=1S/C21H24N4O4/c1-5-10-25-16-9-7-6-8-14(16)23-21(25)24-17(27)11-15-18(20(28)29-4)12(2)19(22-15)13(3)26/h6-9,22H,5,10-11H2,1-4H3,(H,23,24,27)
InChIKeyCQZSQSQCAUTGFS-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.25
Rot. Bonds7

About methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-propylbenzimidazol-2-yl)amino]ethyl]-1H-pyrrole-3-carboxylate

methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-propylbenzimidazol-2-yl)amino]ethyl]-1H-pyrrole-3-carboxylate (PubChem CID 51229971) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-propylbenzimidazol-2-yl)amino]ethyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-propylbenzimidazol-2-yl)amino]ethyl]-1H-pyrrole-3-carboxylate
PubChem CID51229971
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Namemethyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-propylbenzimidazol-2-yl)amino]ethyl]-1H-pyrrole-3-carboxylate
SMILESCCCn1c(NC(=O)Cc2[nH]c(C(C)=O)c(C)c2C(=O)OC)nc2ccccc21
InChIInChI=1S/C21H24N4O4/c1-5-10-25-16-9-7-6-8-14(16)23-21(25)24-17(27)11-15-18(20(28)29-4)12(2)19(22-15)13(3)26/h6-9,22H,5,10-11H2,1-4H3,(H,23,24,27)
InChIKeyCQZSQSQCAUTGFS-UHFFFAOYSA-N
XLogP3.25
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-propylbenzimidazol-2-yl)amino]ethyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-acetyl-4-methyl-2-[2-[(6-methylindolo[1,2-c]quinazolin-12-yl)amino]-2-oxoethyl]-1H-pyrrole-3-carboxylate
CID 134012757
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-N-(1-propylbenzimidazol-2-yl)acetamide
CID 71943584
4-methoxy-N-(1-propylbenzimidazol-2-yl)butanamide
CID 35280168
methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55551838
3-(4-methylphenoxy)-N-(1-propylbenzimidazol-2-yl)propanamide
CID 8914517
tert-butyl N-[4-[2-oxo-2-[(1-propylbenzimidazol-2-yl)amino]ethyl]phenyl]carbamate
CID 46557950
N-(1-propylbenzimidazol-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 27134350
N-(1-propylbenzimidazol-2-yl)nonanamide
CID 162645010
4-(5-methylthiophen-2-yl)-4-oxo-N-(1-propylbenzimidazol-2-yl)butanamide
CID 30178636
2-(6-methyl-1-benzofuran-3-yl)-N-(1-propylbenzimidazol-2-yl)acetamide
CID 4831317
2-(3-nitrophenoxy)-N-(1-propylbenzimidazol-2-yl)acetamide
CID 46686317
methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55492124

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-propylbenzimidazol-2-yl)amino]ethyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-propylbenzimidazol-2-yl)amino]ethyl]-1H-pyrrole-3-carboxylate (CID 51229971) is methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-propylbenzimidazol-2-yl)amino]ethyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-propylbenzimidazol-2-yl)amino]ethyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-propylbenzimidazol-2-yl)amino]ethyl]-1H-pyrrole-3-carboxylate is CCCn1c(NC(=O)Cc2[nH]c(C(C)=O)c(C)c2C(=O)OC)nc2ccccc21.
What is the InChIKey of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-propylbenzimidazol-2-yl)amino]ethyl]-1H-pyrrole-3-carboxylate?
The InChIKey is CQZSQSQCAUTGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-5-10-25-16-9-7-6-8-14(16)23-21(25)24-17(27)11-15-18(20(28)29-4)12(2)19(22-15)13(3)26/h6-9,22H,5,10-11H2,1-4H3,(H,23,24,27).
What are the key properties of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-propylbenzimidazol-2-yl)amino]ethyl]-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-propylbenzimidazol-2-yl)amino]ethyl]-1H-pyrrole-3-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-propylbenzimidazol-2-yl)amino]ethyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 51229971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).