1H-pyrrol-2-ylmethyl N-[4-[(1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate

C22H22N6O2 — CID 141348668

IUPAC1H-pyrrol-2-ylmethyl N-[4-[(1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCc1ccc[nH]1)c1ccc(NCc2nc3ccccc3n2C)cc1
InChIInChI=1S/C22H22N6O2/c1-28-19-7-3-2-6-18(19)26-20(28)13-25-16-10-8-15(9-11-16)21(23)27-22(29)30-14-17-5-4-12-24-17/h2-12,24-25H,13-14H2,1H3,(H2,23,27,29)
InChIKeyKZURARQCAAKKSJ-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.77
Rot. Bonds6

About 1H-pyrrol-2-ylmethyl N-[4-[(1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate

1H-pyrrol-2-ylmethyl N-[4-[(1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate (PubChem CID 141348668) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1H-pyrrol-2-ylmethyl N-[4-[(1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate.

Molecular Properties

Compound Name1H-pyrrol-2-ylmethyl N-[4-[(1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate
PubChem CID141348668
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name1H-pyrrol-2-ylmethyl N-[4-[(1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCc1ccc[nH]1)c1ccc(NCc2nc3ccccc3n2C)cc1
InChIInChI=1S/C22H22N6O2/c1-28-19-7-3-2-6-18(19)26-20(28)13-25-16-10-8-15(9-11-16)21(23)27-22(29)30-14-17-5-4-12-24-17/h2-12,24-25H,13-14H2,1H3,(H2,23,27,29)
InChIKeyKZURARQCAAKKSJ-UHFFFAOYSA-N
XLogP3.77
TPSA107.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(1-methylbenzimidazol-2-yl)methylamino]benzamide
CID 63757268
diethyl 2-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]propanedioate
CID 146681628
2-methyl-3-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]propanoic acid
CID 166237744
3-[1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]benzimidazol-2-yl]propanoic acid
CID 21193921
3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;sulfuric acid
CID 158683599
1-methyl-N-(1H-pyrrol-2-ylmethyl)benzimidazole-2-carboxamide
CID 110469019
4-[(1-methylbenzimidazol-2-yl)methylamino]-N-(1-pyridin-3-ylpropyl)benzamide
CID 131938275
methyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate
CID 55242093
[(2R)-2-[2-[[4-(N-benzoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-methylcarbamic acid
CID 173239006
N-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide
CID 141017050
methyl 2-[3-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]acetate
CID 75518351
6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]pyridin-3-amine
CID 103825773

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrol-2-ylmethyl N-[4-[(1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate?
The IUPAC name of 1H-pyrrol-2-ylmethyl N-[4-[(1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate (CID 141348668) is 1H-pyrrol-2-ylmethyl N-[4-[(1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate.
What is the SMILES notation for 1H-pyrrol-2-ylmethyl N-[4-[(1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate?
The canonical SMILES for 1H-pyrrol-2-ylmethyl N-[4-[(1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OCc1ccc[nH]1)c1ccc(NCc2nc3ccccc3n2C)cc1.
What is the InChIKey of 1H-pyrrol-2-ylmethyl N-[4-[(1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate?
The InChIKey is KZURARQCAAKKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-28-19-7-3-2-6-18(19)26-20(28)13-25-16-10-8-15(9-11-16)21(23)27-22(29)30-14-17-5-4-12-24-17/h2-12,24-25H,13-14H2,1H3,(H2,23,27,29).
What are the key properties of 1H-pyrrol-2-ylmethyl N-[4-[(1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate?
1H-pyrrol-2-ylmethyl N-[4-[(1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate has a molecular weight of 402.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrol-2-ylmethyl N-[4-[(1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 141348668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).