(E)-3-[4-[[4-(N'-diazenylcarbamimidoyl)benzoyl]amino]phenyl]prop-2-enoic acid

C17H15N5O3 — CID 173497578

IUPAC(E)-3-[4-[[4-(N'-diazenylcarbamimidoyl)benzoyl]amino]phenyl]prop-2-enoic acid
SMILES[H]/N=N/N=C(N)c1ccc(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C17H15N5O3/c18-16(21-22-19)12-4-6-13(7-5-12)17(25)20-14-8-1-11(2-9-14)3-10-15(23)24/h1-10H,(H,20,25)(H,23,24)(H3,18,19,21)/b10-3+
InChIKeyGHNXNEGEDTZUKG-XCVCLJGOSA-N
MW337.34 g/mol
LogP2.69
Rot. Bonds6

About (E)-3-[4-[[4-(N'-diazenylcarbamimidoyl)benzoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[4-(N'-diazenylcarbamimidoyl)benzoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 173497578) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is (E)-3-[4-[[4-(N'-diazenylcarbamimidoyl)benzoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[4-(N'-diazenylcarbamimidoyl)benzoyl]amino]phenyl]prop-2-enoic acid
PubChem CID173497578
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name(E)-3-[4-[[4-(N'-diazenylcarbamimidoyl)benzoyl]amino]phenyl]prop-2-enoic acid
SMILES[H]/N=N/N=C(N)c1ccc(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C17H15N5O3/c18-16(21-22-19)12-4-6-13(7-5-12)17(25)20-14-8-1-11(2-9-14)3-10-15(23)24/h1-10H,(H,20,25)(H,23,24)(H3,18,19,21)/b10-3+
InChIKeyGHNXNEGEDTZUKG-XCVCLJGOSA-N
XLogP2.69
TPSA140.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[[4-[(Z)-N-iminocarbamohydrazonoyl]benzoyl]amino]phenyl]prop-2-enoic acid
CID 142223554
(E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid
CID 43411611
4-[(E)-3-[4-(N'-methylcarbamimidoyl)anilino]-3-oxoprop-1-enyl]-N-[4-(N'-methylcarbamimidoyl)phenyl]benzamide;hydrochloride
CID 45481073
3-(4-carbamimidoylphenyl)prop-2-enoic acid
CID 54071755
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid
CID 66965268
(E)-3-[4-[(3-hydroxybenzoyl)amino]phenyl]prop-2-enoic acid
CID 43654538
(E)-3-[4-[(3-bromobenzoyl)amino]phenyl]prop-2-enoic acid
CID 43411616
(E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid
CID 21486337
N-(4-chlorophenyl)-4-[(E)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]ethenyl]benzamide
CID 134119182
3-[4-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76928627
4-tert-butyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]benzamide
CID 2173598

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-(N'-diazenylcarbamimidoyl)benzoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[4-(N'-diazenylcarbamimidoyl)benzoyl]amino]phenyl]prop-2-enoic acid (CID 173497578) is (E)-3-[4-[[4-(N'-diazenylcarbamimidoyl)benzoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[4-(N'-diazenylcarbamimidoyl)benzoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[4-(N'-diazenylcarbamimidoyl)benzoyl]amino]phenyl]prop-2-enoic acid is [H]/N=N/N=C(N)c1ccc(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-3-[4-[[4-(N'-diazenylcarbamimidoyl)benzoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is GHNXNEGEDTZUKG-XCVCLJGOSA-N. The full InChI is InChI=1S/C17H15N5O3/c18-16(21-22-19)12-4-6-13(7-5-12)17(25)20-14-8-1-11(2-9-14)3-10-15(23)24/h1-10H,(H,20,25)(H,23,24)(H3,18,19,21)/b10-3+.
What are the key properties of (E)-3-[4-[[4-(N'-diazenylcarbamimidoyl)benzoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[4-(N'-diazenylcarbamimidoyl)benzoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 337.34 g/mol, XLogP of 2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-(N'-diazenylcarbamimidoyl)benzoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 173497578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).