1-[4-(C-cyclopropyl-N-ethoxycarbonimidoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea

C21H24N6O2 — CID 90785547

IUPAC1-[4-(C-cyclopropyl-N-ethoxycarbonimidoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(C(=NOCC)C3CC3)cc(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C21H24N6O2/c1-3-23-21(28)26-20-24-17-11-15(14-6-5-9-22-12-14)10-16(19(17)25-20)18(13-7-8-13)27-29-4-2/h5-6,9-13H,3-4,7-8H2,1-2H3,(H3,23,24,25,26,28)
InChIKeyLPBLOYUIFOAMTL-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.92
Rot. Bonds7

About 1-[4-(C-cyclopropyl-N-ethoxycarbonimidoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea

1-[4-(C-cyclopropyl-N-ethoxycarbonimidoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea (PubChem CID 90785547) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[4-(C-cyclopropyl-N-ethoxycarbonimidoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-(C-cyclopropyl-N-ethoxycarbonimidoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea
PubChem CID90785547
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name1-[4-(C-cyclopropyl-N-ethoxycarbonimidoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(C(=NOCC)C3CC3)cc(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C21H24N6O2/c1-3-23-21(28)26-20-24-17-11-15(14-6-5-9-22-12-14)10-16(19(17)25-20)18(13-7-8-13)27-29-4-2/h5-6,9-13H,3-4,7-8H2,1-2H3,(H3,23,24,25,26,28)
InChIKeyLPBLOYUIFOAMTL-UHFFFAOYSA-N
XLogP3.92
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 89324885
CID 89324885
1-ethyl-3-[4-(1-ethylimidazole-2-carbonyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
CID 10318992
1-(4-cyano-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea
CID 21366055
1-ethyl-3-(4-phenylmethoxy-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea
CID 21366049
1-(4-butanoyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)-3-ethylurea;1-ethyl-3-[4-(2-methylbutanoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(2-methylpropanoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-(4-propanoyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea
CID 158263506
1-ethyl-3-(5-fluoro-4-propanoyl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea
CID 58241391
2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-3,4-dihydropyrazole-4-carboxylic acid
CID 71033102
1-ethyl-3-[4-[3-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
CID 44601215
1-ethyl-3-[4-(3-methyl-1λ3-ioda-3-azacyclohexa-1,4-dien-5-yl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
CID 163790450
CID 89325071
CID 89325071
1-ethyl-3-(4-imidazo[1,2-a]pyridin-2-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea
CID 71232480
1-[6-(2-aminopyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(6-ethoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-(4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea
CID 160723476

Frequently Asked Questions

What is the IUPAC name of 1-[4-(C-cyclopropyl-N-ethoxycarbonimidoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[4-(C-cyclopropyl-N-ethoxycarbonimidoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea (CID 90785547) is 1-[4-(C-cyclopropyl-N-ethoxycarbonimidoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[4-(C-cyclopropyl-N-ethoxycarbonimidoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[4-(C-cyclopropyl-N-ethoxycarbonimidoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2c(C(=NOCC)C3CC3)cc(-c3cccnc3)cc2[nH]1.
What is the InChIKey of 1-[4-(C-cyclopropyl-N-ethoxycarbonimidoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea?
The InChIKey is LPBLOYUIFOAMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-3-23-21(28)26-20-24-17-11-15(14-6-5-9-22-12-14)10-16(19(17)25-20)18(13-7-8-13)27-29-4-2/h5-6,9-13H,3-4,7-8H2,1-2H3,(H3,23,24,25,26,28).
What are the key properties of 1-[4-(C-cyclopropyl-N-ethoxycarbonimidoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea?
1-[4-(C-cyclopropyl-N-ethoxycarbonimidoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea has a molecular weight of 392.46 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(C-cyclopropyl-N-ethoxycarbonimidoyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea is sourced from PubChem (CID 90785547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).