(Z)-N-(2-chloroethyl)-2-cyano-3-(cycloheptylamino)prop-2-enamide

C13H20ClN3O — CID 108854608

IUPAC(Z)-N-(2-chloroethyl)-2-cyano-3-(cycloheptylamino)prop-2-enamide
SMILESN#C/C(=C/NC1CCCCCC1)C(=O)NCCCl
InChIInChI=1S/C13H20ClN3O/c14-7-8-16-13(18)11(9-15)10-17-12-5-3-1-2-4-6-12/h10,12,17H,1-8H2,(H,16,18)/b11-10-
InChIKeyHEVAUSUFTOXVTI-KHPPLWFESA-N
MW269.78 g/mol
LogP2.06
Rot. Bonds5

About (Z)-N-(2-chloroethyl)-2-cyano-3-(cycloheptylamino)prop-2-enamide

(Z)-N-(2-chloroethyl)-2-cyano-3-(cycloheptylamino)prop-2-enamide (PubChem CID 108854608) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is (Z)-N-(2-chloroethyl)-2-cyano-3-(cycloheptylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloroethyl)-2-cyano-3-(cycloheptylamino)prop-2-enamide
PubChem CID108854608
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name(Z)-N-(2-chloroethyl)-2-cyano-3-(cycloheptylamino)prop-2-enamide
SMILESN#C/C(=C/NC1CCCCCC1)C(=O)NCCCl
InChIInChI=1S/C13H20ClN3O/c14-7-8-16-13(18)11(9-15)10-17-12-5-3-1-2-4-6-12/h10,12,17H,1-8H2,(H,16,18)/b11-10-
InChIKeyHEVAUSUFTOXVTI-KHPPLWFESA-N
XLogP2.06
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

(Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
CID 108854107
2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]acetic acid
CID 108844174
(Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108854558
(Z)-2-cyano-N-cyclohexyl-3-(cyclopropylamino)prop-2-enamide
CID 108831586
(Z)-3-(2-chloroethylamino)-2-cyano-N-cyclohexylprop-2-enamide
CID 108831425
(Z)-2-cyano-3-(cyclopentylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835088
(Z)-2-cyano-3-(cyclopentylamino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839179
(Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835499
(Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840865
ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate
CID 75266542
(Z)-N-(2-chlorophenyl)-2-cyano-3-(cyclohexylamino)prop-2-enamide
CID 108824294
(Z)-2-cyano-3-(cyclododecylamino)-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849268

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-(cycloheptylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-(cycloheptylamino)prop-2-enamide (CID 108854608) is (Z)-N-(2-chloroethyl)-2-cyano-3-(cycloheptylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloroethyl)-2-cyano-3-(cycloheptylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chloroethyl)-2-cyano-3-(cycloheptylamino)prop-2-enamide is N#C/C(=C/NC1CCCCCC1)C(=O)NCCCl.
What is the InChIKey of (Z)-N-(2-chloroethyl)-2-cyano-3-(cycloheptylamino)prop-2-enamide?
The InChIKey is HEVAUSUFTOXVTI-KHPPLWFESA-N. The full InChI is InChI=1S/C13H20ClN3O/c14-7-8-16-13(18)11(9-15)10-17-12-5-3-1-2-4-6-12/h10,12,17H,1-8H2,(H,16,18)/b11-10-.
What are the key properties of (Z)-N-(2-chloroethyl)-2-cyano-3-(cycloheptylamino)prop-2-enamide?
(Z)-N-(2-chloroethyl)-2-cyano-3-(cycloheptylamino)prop-2-enamide has a molecular weight of 269.78 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chloroethyl)-2-cyano-3-(cycloheptylamino)prop-2-enamide is sourced from PubChem (CID 108854608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).