ethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H27N5O3 — CID 4536678

IUPACethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(C)=NNC(=O)c2ccc3c(c2)nc(C)n3CC)c1C
InChIInChI=1S/C22H27N5O3/c1-7-27-15(6)24-17-11-16(9-10-18(17)27)21(28)26-25-14(5)20-12(3)19(13(4)23-20)22(29)30-8-2/h9-11,23H,7-8H2,1-6H3,(H,26,28)
InChIKeyXUNQHXRBPHZVNS-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.64
Rot. Bonds6

About ethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 4536678) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID4536678
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Nameethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(C)=NNC(=O)c2ccc3c(c2)nc(C)n3CC)c1C
InChIInChI=1S/C22H27N5O3/c1-7-27-15(6)24-17-11-16(9-10-18(17)27)21(28)26-25-14(5)20-12(3)19(13(4)23-20)22(29)30-8-2/h9-11,23H,7-8H2,1-6H3,(H,26,28)
InChIKeyXUNQHXRBPHZVNS-UHFFFAOYSA-N
XLogP3.64
TPSA101.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-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

N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 46803691
ethyl 5-[(E)-N-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135582607
N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 9016818
N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 4216465
1-ethyl-2-methyl-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzimidazole-5-carboxamide
CID 9016916
ethyl 5-[(E)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135715909
ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(4-methyl-1,3-thiazol-2-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 135771258
[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 32932060
1-ethyl-N-[1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 3933047
ethyl 4-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]piperidine-1-carboxylate
CID 9016927
ethyl 2,4-dimethyl-5-[(E)-C-methyl-N-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 135582456
1-ethyl-N-[(4-methoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 2323425

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 4536678) is ethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(C)=NNC(=O)c2ccc3c(c2)nc(C)n3CC)c1C.
What is the InChIKey of ethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is XUNQHXRBPHZVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-7-27-15(6)24-17-11-16(9-10-18(17)27)21(28)26-25-14(5)20-12(3)19(13(4)23-20)22(29)30-8-2/h9-11,23H,7-8H2,1-6H3,(H,26,28).
What are the key properties of ethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[N-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 4536678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).