methyl 3-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-nitrophenyl]propanoate

C20H19N5O4 — CID 19376552

IUPACmethyl 3-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-nitrophenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2cnc(-c3ccc(CCC(=O)OC)c([N+](=O)[O-])c3)[nH]2)cc1
InChIInChI=1S/C20H19N5O4/c1-29-18(26)9-8-13-4-7-15(10-17(13)25(27)28)20-23-11-16(24-20)12-2-5-14(6-3-12)19(21)22/h2-7,10-11H,8-9H2,1H3,(H3,21,22)(H,23,24)
InChIKeyKYRQDBIFUMWWCQ-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.04
Rot. Bonds7

About methyl 3-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-nitrophenyl]propanoate

methyl 3-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-nitrophenyl]propanoate (PubChem CID 19376552) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is methyl 3-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-nitrophenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-nitrophenyl]propanoate
PubChem CID19376552
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Namemethyl 3-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-nitrophenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2cnc(-c3ccc(CCC(=O)OC)c([N+](=O)[O-])c3)[nH]2)cc1
InChIInChI=1S/C20H19N5O4/c1-29-18(26)9-8-13-4-7-15(10-17(13)25(27)28)20-23-11-16(24-20)12-2-5-14(6-3-12)19(21)22/h2-7,10-11H,8-9H2,1H3,(H3,21,22)(H,23,24)
InChIKeyKYRQDBIFUMWWCQ-UHFFFAOYSA-N
XLogP3.04
TPSA147.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
CID 134645333
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid
CID 19376756
2-[2-(3-methoxy-4-nitrophenyl)-1H-imidazol-5-yl]acetic acid
CID 67095142
methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate
CID 22098876
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride
CID 22098732
4-(2-ethyl-1H-imidazol-5-yl)benzenecarboximidamide
CID 67124587
benzenecarboximidamide;2,5-diphenyl-1H-imidazole;ethane;methanol;1-phenylpropan-1-one
CID 157191834
methyl 2-[4-(4-carbamimidoylphenyl)phenyl]-5-(3-methoxy-3-oxopropyl)furan-3-carboxylate;hydrochloride
CID 19376619
methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride
CID 19419798
benzenecarboximidamide;2-bromo-1-(2-nitrophenyl)ethanone;5-(2-nitrophenyl)-2-phenyl-1H-imidazole;2-(2-phenyl-1H-imidazol-5-yl)aniline;hydrochloride
CID 161045377
2-[2-(4-carbamimidoylphenyl)-1H-imidazol-5-yl]-3H-benzimidazole-5-carboximidamide
CID 122219176

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-nitrophenyl]propanoate?
The IUPAC name of methyl 3-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-nitrophenyl]propanoate (CID 19376552) is methyl 3-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-nitrophenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-nitrophenyl]propanoate?
The canonical SMILES for methyl 3-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-nitrophenyl]propanoate is [H]/N=C(\N)c1ccc(-c2cnc(-c3ccc(CCC(=O)OC)c([N+](=O)[O-])c3)[nH]2)cc1.
What is the InChIKey of methyl 3-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-nitrophenyl]propanoate?
The InChIKey is KYRQDBIFUMWWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-29-18(26)9-8-13-4-7-15(10-17(13)25(27)28)20-23-11-16(24-20)12-2-5-14(6-3-12)19(21)22/h2-7,10-11H,8-9H2,1H3,(H3,21,22)(H,23,24).
What are the key properties of methyl 3-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-nitrophenyl]propanoate?
methyl 3-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-nitrophenyl]propanoate has a molecular weight of 393.40 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-nitrophenyl]propanoate is sourced from PubChem (CID 19376552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).