(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide

C10H16ClN3O — CID 108832908

IUPAC(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CNC(=O)/C(C#N)=C\NCCCl
InChIInChI=1S/C10H16ClN3O/c1-8(2)6-14-10(15)9(5-12)7-13-4-3-11/h7-8,13H,3-4,6H2,1-2H3,(H,14,15)/b9-7-
InChIKeyLUCQYPDJTOEGGK-CLFYSBASSA-N
MW229.71 g/mol
LogP0.99
Rot. Bonds6

About (Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide

(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide (PubChem CID 108832908) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is (Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide
PubChem CID108832908
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC Name(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CNC(=O)/C(C#N)=C\NCCCl
InChIInChI=1S/C10H16ClN3O/c1-8(2)6-14-10(15)9(5-12)7-13-4-3-11/h7-8,13H,3-4,6H2,1-2H3,(H,14,15)/b9-7-
InChIKeyLUCQYPDJTOEGGK-CLFYSBASSA-N
XLogP0.99
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]propanoate
CID 108833126
(Z)-2-cyano-3-(2-hydroxypropylamino)-N-(2-methylpropyl)prop-2-enamide
CID 108832958
tert-butyl N-[2-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108833172
2-[[(Z)-3-(2-chloroethylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846262
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833081
3-[[(Z)-2-cyano-3-(2-methylpropylamino)prop-2-enoyl]amino]propanoic acid
CID 108817586
(Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108839976
(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833063
4-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108854435
(Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848500
(Z)-2-cyano-3-[(4-fluorophenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833053
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833133

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide (CID 108832908) is (Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide is CC(C)CNC(=O)/C(C#N)=C\NCCCl.
What is the InChIKey of (Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide?
The InChIKey is LUCQYPDJTOEGGK-CLFYSBASSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-8(2)6-14-10(15)9(5-12)7-13-4-3-11/h7-8,13H,3-4,6H2,1-2H3,(H,14,15)/b9-7-.
What are the key properties of (Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide?
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 229.71 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 108832908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).