(E)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid

C21H22N4O3 — CID 22098946

IUPAC(E)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(C)c1NC(=O)c1cccc(NC2=NCCN2)c1
InChIInChI=1S/C21H22N4O3/c1-13-10-15(6-7-18(26)27)11-14(2)19(13)25-20(28)16-4-3-5-17(12-16)24-21-22-8-9-23-21/h3-7,10-12H,8-9H2,1-2H3,(H,25,28)(H,26,27)(H2,22,23,24)/b7-6+
InChIKeyNGLDQEAARWHFFU-VOTSOKGWSA-N
MW378.43 g/mol
LogP3.02
Rot. Bonds5

About (E)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid

(E)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid (PubChem CID 22098946) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (E)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid
PubChem CID22098946
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(E)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(C)c1NC(=O)c1cccc(NC2=NCCN2)c1
InChIInChI=1S/C21H22N4O3/c1-13-10-15(6-7-18(26)27)11-14(2)19(13)25-20(28)16-4-3-5-17(12-16)24-21-22-8-9-23-21/h3-7,10-12H,8-9H2,1-2H3,(H,25,28)(H,26,27)(H2,22,23,24)/b7-6+
InChIKeyNGLDQEAARWHFFU-VOTSOKGWSA-N
XLogP3.02
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid with MolForge

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Related Compounds

3-[4-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid
CID 54168321
3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]prop-2-enoic acid
CID 54407067
N-phenyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzamide
CID 173309503
2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetic acid
CID 21306708
1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,3-dicarboxamide;dihydrochloride
CID 131880352
3-[2-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]prop-2-enoyl]-4-methoxyphenyl]prop-2-enoic acid
CID 67618160
3-[3-[(3-methyl-4-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
CID 77004222
(3S)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid
CID 69094034
3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76907802
1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride
CID 44531712
ethane;N-phenyl-4,5-dihydro-1H-imidazol-2-amine
CID 90984879
3-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76906990

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid (CID 22098946) is (E)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cc(C)c1NC(=O)c1cccc(NC2=NCCN2)c1.
What is the InChIKey of (E)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid?
The InChIKey is NGLDQEAARWHFFU-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-10-15(6-7-18(26)27)11-14(2)19(13)25-20(28)16-4-3-5-17(12-16)24-21-22-8-9-23-21/h3-7,10-12H,8-9H2,1-2H3,(H,25,28)(H,26,27)(H2,22,23,24)/b7-6+.
What are the key properties of (E)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid?
(E)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3,5-dimethylphenyl]prop-2-enoic acid is sourced from PubChem (CID 22098946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).