(E)-3-(2-chlorophenyl)-N-cyano-N'-(2-methylpropyl)prop-2-enimidamide

C14H16ClN3 — CID 13209291

IUPAC(E)-3-(2-chlorophenyl)-N-cyano-N'-(2-methylpropyl)prop-2-enimidamide
SMILESCC(C)C/N=C(/C=C/c1ccccc1Cl)NC#N
InChIInChI=1S/C14H16ClN3/c1-11(2)9-17-14(18-10-16)8-7-12-5-3-4-6-13(12)15/h3-8,11H,9H2,1-2H3,(H,17,18)/b8-7+
InChIKeyFABMEELZRQHGOL-BQYQJAHWSA-N
MW261.76 g/mol
LogP3.48
Rot. Bonds4

About (E)-3-(2-chlorophenyl)-N-cyano-N'-(2-methylpropyl)prop-2-enimidamide

(E)-3-(2-chlorophenyl)-N-cyano-N'-(2-methylpropyl)prop-2-enimidamide (PubChem CID 13209291) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-cyano-N'-(2-methylpropyl)prop-2-enimidamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-cyano-N'-(2-methylpropyl)prop-2-enimidamide
PubChem CID13209291
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Name(E)-3-(2-chlorophenyl)-N-cyano-N'-(2-methylpropyl)prop-2-enimidamide
SMILESCC(C)C/N=C(/C=C/c1ccccc1Cl)NC#N
InChIInChI=1S/C14H16ClN3/c1-11(2)9-17-14(18-10-16)8-7-12-5-3-4-6-13(12)15/h3-8,11H,9H2,1-2H3,(H,17,18)/b8-7+
InChIKeyFABMEELZRQHGOL-BQYQJAHWSA-N
XLogP3.48
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[C-[2-(2-chlorophenyl)ethenyl]-N-propan-2-ylcarbonimidoyl]urea
CID 54555395
2-[(E)-4-(2-chlorophenyl)but-3-en-2-ylidene]propanedinitrile
CID 139082154
[C-[(E)-2-(2-chlorophenyl)ethenyl]-N-propylcarbonimidoyl]urea
CID 13209314
3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2905028
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586
(E)-3-(2-chlorophenyl)-N-[(2R)-6-methylheptan-2-yl]prop-2-enamide
CID 2289651
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-ethylpropanamide
CID 47112935
(E)-3-(2-chlorophenyl)-N-pentan-2-ylprop-2-enamide
CID 6089494
(Z)-3-(2-chlorophenyl)-N-[(2R)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 129441523
3-(2-chlorophenyl)-N-prop-2-ynylprop-2-enamide
CID 131848081
3-(2-chlorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037719
(E)-3-(2-chlorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9299921

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-cyano-N'-(2-methylpropyl)prop-2-enimidamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-cyano-N'-(2-methylpropyl)prop-2-enimidamide (CID 13209291) is (E)-3-(2-chlorophenyl)-N-cyano-N'-(2-methylpropyl)prop-2-enimidamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-cyano-N'-(2-methylpropyl)prop-2-enimidamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-cyano-N'-(2-methylpropyl)prop-2-enimidamide is CC(C)C/N=C(/C=C/c1ccccc1Cl)NC#N.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-cyano-N'-(2-methylpropyl)prop-2-enimidamide?
The InChIKey is FABMEELZRQHGOL-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H16ClN3/c1-11(2)9-17-14(18-10-16)8-7-12-5-3-4-6-13(12)15/h3-8,11H,9H2,1-2H3,(H,17,18)/b8-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-cyano-N'-(2-methylpropyl)prop-2-enimidamide?
(E)-3-(2-chlorophenyl)-N-cyano-N'-(2-methylpropyl)prop-2-enimidamide has a molecular weight of 261.76 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-cyano-N'-(2-methylpropyl)prop-2-enimidamide is sourced from PubChem (CID 13209291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).