(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-imino-5-(2-phenoxyphenyl)pent-2-en-2-amine

C21H23N3O — CID 144509579

IUPAC(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-imino-5-(2-phenoxyphenyl)pent-2-en-2-amine
SMILES[H]/N=C(Cc1ccccc1Oc1ccccc1)\C(C(/C)=N/C=C)=C(\C)N
InChIInChI=1S/C21H23N3O/c1-4-24-16(3)21(15(2)22)19(23)14-17-10-8-9-13-20(17)25-18-11-6-5-7-12-18/h4-13,23H,1,14,22H2,2-3H3/b21-15-,23-19-,24-16+
InChIKeyDCCBJSRLEHBBJB-BVTPLDSESA-N
MW333.44 g/mol
LogP4.88
Rot. Bonds7

About (E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-imino-5-(2-phenoxyphenyl)pent-2-en-2-amine

(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-imino-5-(2-phenoxyphenyl)pent-2-en-2-amine (PubChem CID 144509579) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is (E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-imino-5-(2-phenoxyphenyl)pent-2-en-2-amine.

Molecular Properties

Compound Name(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-imino-5-(2-phenoxyphenyl)pent-2-en-2-amine
PubChem CID144509579
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-imino-5-(2-phenoxyphenyl)pent-2-en-2-amine
SMILES[H]/N=C(Cc1ccccc1Oc1ccccc1)\C(C(/C)=N/C=C)=C(\C)N
InChIInChI=1S/C21H23N3O/c1-4-24-16(3)21(15(2)22)19(23)14-17-10-8-9-13-20(17)25-18-11-6-5-7-12-18/h4-13,23H,1,14,22H2,2-3H3/b21-15-,23-19-,24-16+
InChIKeyDCCBJSRLEHBBJB-BVTPLDSESA-N
XLogP4.88
TPSA71.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1-[(2-phenoxyphenyl)methyl]guanidine
CID 121451349
[1-amino-2-(2-phenoxyphenyl)ethylidene]azanium
CID 6347179
(E)-3-(N-but-1-en-2-yl-C-methylcarbonimidoyl)-4-imino-5-methylimino-5-(2-phenoxyphenyl)pent-2-en-2-amine
CID 144509637
molecular nitrogen;1-phenoxy-2-prop-2-enylbenzene
CID 70452460
1-tert-butyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111086920
[(2R)-butan-2-yl]cyclopentane;(2-phenoxyphenyl) (Z)-3-amino-2-[(Z)-N-(1-aminoethenyl)-C-methylcarbonimidoyl]but-2-enimidothioate;propane
CID 144509558
2-chloro-6-phenoxybenzenecarboximidamide
CID 53416807
1-(3,3-dimethylbutyl)-2-phenoxybenzene
CID 158619324
2-methyl-N'-(2-phenoxyphenyl)propanimidamide
CID 63174146
phenyl-[4-(2-prop-2-enylphenoxy)phenyl]methanone
CID 68914261
N'-hydroxy-4-[2-(2-hydroxyethyl)phenoxy]benzenecarboximidamide
CID 107712587
2-(4-phenoxyphenoxy)ethanimidamide
CID 24695247

Frequently Asked Questions

What is the IUPAC name of (E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-imino-5-(2-phenoxyphenyl)pent-2-en-2-amine?
The IUPAC name of (E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-imino-5-(2-phenoxyphenyl)pent-2-en-2-amine (CID 144509579) is (E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-imino-5-(2-phenoxyphenyl)pent-2-en-2-amine.
What is the SMILES notation for (E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-imino-5-(2-phenoxyphenyl)pent-2-en-2-amine?
The canonical SMILES for (E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-imino-5-(2-phenoxyphenyl)pent-2-en-2-amine is [H]/N=C(Cc1ccccc1Oc1ccccc1)\C(C(/C)=N/C=C)=C(\C)N.
What is the InChIKey of (E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-imino-5-(2-phenoxyphenyl)pent-2-en-2-amine?
The InChIKey is DCCBJSRLEHBBJB-BVTPLDSESA-N. The full InChI is InChI=1S/C21H23N3O/c1-4-24-16(3)21(15(2)22)19(23)14-17-10-8-9-13-20(17)25-18-11-6-5-7-12-18/h4-13,23H,1,14,22H2,2-3H3/b21-15-,23-19-,24-16+.
What are the key properties of (E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-imino-5-(2-phenoxyphenyl)pent-2-en-2-amine?
(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-imino-5-(2-phenoxyphenyl)pent-2-en-2-amine has a molecular weight of 333.44 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-imino-5-(2-phenoxyphenyl)pent-2-en-2-amine is sourced from PubChem (CID 144509579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).