4-[(E)-3-[4-(N'-methylcarbamimidoyl)anilino]-3-oxoprop-1-enyl]-N-[4-(N'-methylcarbamimidoyl)phenyl]benzamide;hydrochloride

C26H27ClN6O2 — CID 45481073

IUPAC4-[(E)-3-[4-(N'-methylcarbamimidoyl)anilino]-3-oxoprop-1-enyl]-N-[4-(N'-methylcarbamimidoyl)phenyl]benzamide;hydrochloride
SMILESC/N=C(\N)c1ccc(NC(=O)/C=C/c2ccc(C(=O)Nc3ccc(/C(N)=N/C)cc3)cc2)cc1.Cl
InChIInChI=1S/C26H26N6O2.ClH/c1-29-24(27)18-8-12-21(13-9-18)31-23(33)16-5-17-3-6-20(7-4-17)26(34)32-22-14-10-19(11-15-22)25(28)30-2;/h3-16H,1-2H3,(H2,27,29)(H2,28,30)(H,31,33)(H,32,34);1H/b16-5+;
InChIKeyPIVCFCRZVHJARO-SYRJXDITSA-N
MW491.00 g/mol
LogP3.68
Rot. Bonds7

About 4-[(E)-3-[4-(N'-methylcarbamimidoyl)anilino]-3-oxoprop-1-enyl]-N-[4-(N'-methylcarbamimidoyl)phenyl]benzamide;hydrochloride

4-[(E)-3-[4-(N'-methylcarbamimidoyl)anilino]-3-oxoprop-1-enyl]-N-[4-(N'-methylcarbamimidoyl)phenyl]benzamide;hydrochloride (PubChem CID 45481073) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is 4-[(E)-3-[4-(N'-methylcarbamimidoyl)anilino]-3-oxoprop-1-enyl]-N-[4-(N'-methylcarbamimidoyl)phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[(E)-3-[4-(N'-methylcarbamimidoyl)anilino]-3-oxoprop-1-enyl]-N-[4-(N'-methylcarbamimidoyl)phenyl]benzamide;hydrochloride
PubChem CID45481073
Molecular FormulaC26H27ClN6O2
Molecular Weight491.00 g/mol
Exact Mass490.19
IUPAC Name4-[(E)-3-[4-(N'-methylcarbamimidoyl)anilino]-3-oxoprop-1-enyl]-N-[4-(N'-methylcarbamimidoyl)phenyl]benzamide;hydrochloride
SMILESC/N=C(\N)c1ccc(NC(=O)/C=C/c2ccc(C(=O)Nc3ccc(/C(N)=N/C)cc3)cc2)cc1.Cl
InChIInChI=1S/C26H26N6O2.ClH/c1-29-24(27)18-8-12-21(13-9-18)31-23(33)16-5-17-3-6-20(7-4-17)26(34)32-22-14-10-19(11-15-22)25(28)30-2;/h3-16H,1-2H3,(H2,27,29)(H2,28,30)(H,31,33)(H,32,34);1H/b16-5+;
InChIKeyPIVCFCRZVHJARO-SYRJXDITSA-N
XLogP3.68
TPSA134.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46557826
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4-tert-butyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]benzamide
CID 2173598
N-methyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 9164572
4-tert-butyl-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17111353
4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17235009
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
4-(3-anilino-3-oxoprop-1-enyl)benzamide
CID 77047630
(E)-3-[4-[[4-(N'-diazenylcarbamimidoyl)benzoyl]amino]phenyl]prop-2-enoic acid
CID 173497578
2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid
CID 84552256
4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-propylbenzamide
CID 17218767
4-[(E)-3-(4-acetylanilino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 46568917

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-(N'-methylcarbamimidoyl)anilino]-3-oxoprop-1-enyl]-N-[4-(N'-methylcarbamimidoyl)phenyl]benzamide;hydrochloride?
The IUPAC name of 4-[(E)-3-[4-(N'-methylcarbamimidoyl)anilino]-3-oxoprop-1-enyl]-N-[4-(N'-methylcarbamimidoyl)phenyl]benzamide;hydrochloride (CID 45481073) is 4-[(E)-3-[4-(N'-methylcarbamimidoyl)anilino]-3-oxoprop-1-enyl]-N-[4-(N'-methylcarbamimidoyl)phenyl]benzamide;hydrochloride.
What is the SMILES notation for 4-[(E)-3-[4-(N'-methylcarbamimidoyl)anilino]-3-oxoprop-1-enyl]-N-[4-(N'-methylcarbamimidoyl)phenyl]benzamide;hydrochloride?
The canonical SMILES for 4-[(E)-3-[4-(N'-methylcarbamimidoyl)anilino]-3-oxoprop-1-enyl]-N-[4-(N'-methylcarbamimidoyl)phenyl]benzamide;hydrochloride is C/N=C(\N)c1ccc(NC(=O)/C=C/c2ccc(C(=O)Nc3ccc(/C(N)=N/C)cc3)cc2)cc1.Cl.
What is the InChIKey of 4-[(E)-3-[4-(N'-methylcarbamimidoyl)anilino]-3-oxoprop-1-enyl]-N-[4-(N'-methylcarbamimidoyl)phenyl]benzamide;hydrochloride?
The InChIKey is PIVCFCRZVHJARO-SYRJXDITSA-N. The full InChI is InChI=1S/C26H26N6O2.ClH/c1-29-24(27)18-8-12-21(13-9-18)31-23(33)16-5-17-3-6-20(7-4-17)26(34)32-22-14-10-19(11-15-22)25(28)30-2;/h3-16H,1-2H3,(H2,27,29)(H2,28,30)(H,31,33)(H,32,34);1H/b16-5+;.
What are the key properties of 4-[(E)-3-[4-(N'-methylcarbamimidoyl)anilino]-3-oxoprop-1-enyl]-N-[4-(N'-methylcarbamimidoyl)phenyl]benzamide;hydrochloride?
4-[(E)-3-[4-(N'-methylcarbamimidoyl)anilino]-3-oxoprop-1-enyl]-N-[4-(N'-methylcarbamimidoyl)phenyl]benzamide;hydrochloride has a molecular weight of 491.00 g/mol, XLogP of 3.68, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(N'-methylcarbamimidoyl)anilino]-3-oxoprop-1-enyl]-N-[4-(N'-methylcarbamimidoyl)phenyl]benzamide;hydrochloride is sourced from PubChem (CID 45481073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).