(2-methoxy-4-prop-2-enylphenyl) 2-(ethoxycarbonylamino)benzimidazole-1-carboximidate

C21H22N4O4 — CID 54161815

IUPAC(2-methoxy-4-prop-2-enylphenyl) 2-(ethoxycarbonylamino)benzimidazole-1-carboximidate
SMILES[H]/N=C(/Oc1ccc(CC=C)cc1OC)n1c(NC(=O)OCC)nc2ccccc21
InChIInChI=1S/C21H22N4O4/c1-4-8-14-11-12-17(18(13-14)27-3)29-19(22)25-16-10-7-6-9-15(16)23-20(25)24-21(26)28-5-2/h4,6-7,9-13,22H,1,5,8H2,2-3H3,(H,23,24,26)/b22-19+
InChIKeyOOYLQICUQPOBEU-ZBJSNUHESA-N
MW394.43 g/mol
LogP4.20
Rot. Bonds6

About (2-methoxy-4-prop-2-enylphenyl) 2-(ethoxycarbonylamino)benzimidazole-1-carboximidate

(2-methoxy-4-prop-2-enylphenyl) 2-(ethoxycarbonylamino)benzimidazole-1-carboximidate (PubChem CID 54161815) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2-methoxy-4-prop-2-enylphenyl) 2-(ethoxycarbonylamino)benzimidazole-1-carboximidate.

Molecular Properties

Compound Name(2-methoxy-4-prop-2-enylphenyl) 2-(ethoxycarbonylamino)benzimidazole-1-carboximidate
PubChem CID54161815
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(2-methoxy-4-prop-2-enylphenyl) 2-(ethoxycarbonylamino)benzimidazole-1-carboximidate
SMILES[H]/N=C(/Oc1ccc(CC=C)cc1OC)n1c(NC(=O)OCC)nc2ccccc21
InChIInChI=1S/C21H22N4O4/c1-4-8-14-11-12-17(18(13-14)27-3)29-19(22)25-16-10-7-6-9-15(16)23-20(25)24-21(26)28-5-2/h4,6-7,9-13,22H,1,5,8H2,2-3H3,(H,23,24,26)/b22-19+
InChIKeyOOYLQICUQPOBEU-ZBJSNUHESA-N
XLogP4.20
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) 2-(methoxycarbonylamino)benzimidazole-1-carboximidate
CID 54558121
ethyl 2-(methoxycarbonylamino)benzimidazole-1-carboxylate
CID 640772
N-[1-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969998
(2-methoxy-4-prop-2-enylphenyl) 2-ethoxybenzoate
CID 54364867
(2-methoxy-4-prop-2-enylphenyl) (2R)-2-methylbutanoate
CID 93483199
2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16972911
N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide
CID 17005961
(Z)-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970833
ethyl 2-[[2-(methoxycarbonylamino)benzimidazole-1-carbonyl]amino]acetate
CID 139224349
N-[2-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]acetamide
CID 16974167
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-methylbenzamide
CID 17006832

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-prop-2-enylphenyl) 2-(ethoxycarbonylamino)benzimidazole-1-carboximidate?
The IUPAC name of (2-methoxy-4-prop-2-enylphenyl) 2-(ethoxycarbonylamino)benzimidazole-1-carboximidate (CID 54161815) is (2-methoxy-4-prop-2-enylphenyl) 2-(ethoxycarbonylamino)benzimidazole-1-carboximidate.
What is the SMILES notation for (2-methoxy-4-prop-2-enylphenyl) 2-(ethoxycarbonylamino)benzimidazole-1-carboximidate?
The canonical SMILES for (2-methoxy-4-prop-2-enylphenyl) 2-(ethoxycarbonylamino)benzimidazole-1-carboximidate is [H]/N=C(/Oc1ccc(CC=C)cc1OC)n1c(NC(=O)OCC)nc2ccccc21.
What is the InChIKey of (2-methoxy-4-prop-2-enylphenyl) 2-(ethoxycarbonylamino)benzimidazole-1-carboximidate?
The InChIKey is OOYLQICUQPOBEU-ZBJSNUHESA-N. The full InChI is InChI=1S/C21H22N4O4/c1-4-8-14-11-12-17(18(13-14)27-3)29-19(22)25-16-10-7-6-9-15(16)23-20(25)24-21(26)28-5-2/h4,6-7,9-13,22H,1,5,8H2,2-3H3,(H,23,24,26)/b22-19+.
What are the key properties of (2-methoxy-4-prop-2-enylphenyl) 2-(ethoxycarbonylamino)benzimidazole-1-carboximidate?
(2-methoxy-4-prop-2-enylphenyl) 2-(ethoxycarbonylamino)benzimidazole-1-carboximidate has a molecular weight of 394.43 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-prop-2-enylphenyl) 2-(ethoxycarbonylamino)benzimidazole-1-carboximidate is sourced from PubChem (CID 54161815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).