3-[(Z)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzenecarboximidamide

C17H18N4 — CID 70416553

IUPAC3-[(Z)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(/C=C\Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C17H18N4/c18-16(19)14-8-2-6-12(10-14)4-1-5-13-7-3-9-15(11-13)17(20)21/h1-4,6-11H,5H2,(H3,18,19)(H3,20,21)/b4-1-
InChIKeyXJCLITUHFBJQKZ-RJRFIUFISA-N
MW278.36 g/mol
LogP2.51
Rot. Bonds5

About 3-[(Z)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzenecarboximidamide

3-[(Z)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzenecarboximidamide (PubChem CID 70416553) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[(Z)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(Z)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzenecarboximidamide
PubChem CID70416553
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name3-[(Z)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(/C=C\Cc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C17H18N4/c18-16(19)14-8-2-6-12(10-14)4-1-5-13-7-3-9-15(11-13)17(20)21/h1-4,6-11H,5H2,(H3,18,19)(H3,20,21)/b4-1-
InChIKeyXJCLITUHFBJQKZ-RJRFIUFISA-N
XLogP2.51
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-oxobut-1-enyl)benzenecarboximidamide
CID 170481809
4-(3-carbamimidoylphenyl)but-3-enoic acid
CID 170483511
3-[2-(3-bromophenyl)ethenyl]benzenecarboximidamide
CID 141318088
(E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid
CID 119091443
3-(2-phenylethenylsulfonylmethyl)benzenecarboximidamide
CID 57002364
2-[2-[3-(3-carbamimidoylphenyl)prop-2-enylamino]phenyl]acetamide
CID 158148399
3-(3-carbamimidoylphenyl)-2-iminopropanamide
CID 87674720
3-[(tert-butylamino)methyl]benzenecarboximidamide
CID 163795813
3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide
CID 19689343
1-fluoro-3-[3-(3-fluorophenyl)prop-1-enyl]benzene
CID 174834493
3-[[4-[2-(3-chlorophenyl)ethenylsulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide
CID 54291540
3-sulfanylbenzenecarboximidamide
CID 69159686

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzenecarboximidamide?
The IUPAC name of 3-[(Z)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzenecarboximidamide (CID 70416553) is 3-[(Z)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(Z)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzenecarboximidamide?
The canonical SMILES for 3-[(Z)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(/C=C\Cc2cccc(/C(N)=N/[H])c2)c1.
What is the InChIKey of 3-[(Z)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzenecarboximidamide?
The InChIKey is XJCLITUHFBJQKZ-RJRFIUFISA-N. The full InChI is InChI=1S/C17H18N4/c18-16(19)14-8-2-6-12(10-14)4-1-5-13-7-3-9-15(11-13)17(20)21/h1-4,6-11H,5H2,(H3,18,19)(H3,20,21)/b4-1-.
What are the key properties of 3-[(Z)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzenecarboximidamide?
3-[(Z)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzenecarboximidamide has a molecular weight of 278.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzenecarboximidamide is sourced from PubChem (CID 70416553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).