(Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide

C19H32ClN3O — CID 108854107

IUPAC(Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
SMILESN#C/C(=C/NC1CCCCCCCCCCC1)C(=O)NCCCCl
InChIInChI=1S/C19H32ClN3O/c20-13-10-14-22-19(24)17(15-21)16-23-18-11-8-6-4-2-1-3-5-7-9-12-18/h16,18,23H,1-14H2,(H,22,24)/b17-16-
InChIKeyOSPCYSUPZLMKCP-MSUUIHNZSA-N
MW353.94 g/mol
LogP4.40
Rot. Bonds6

About (Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide

(Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide (PubChem CID 108854107) has the molecular formula C19H32ClN3O and a molecular weight of 353.94 g/mol. Its IUPAC name is (Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
PubChem CID108854107
Molecular FormulaC19H32ClN3O
Molecular Weight353.94 g/mol
Exact Mass353.22
IUPAC Name(Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
SMILESN#C/C(=C/NC1CCCCCCCCCCC1)C(=O)NCCCCl
InChIInChI=1S/C19H32ClN3O/c20-13-10-14-22-19(24)17(15-21)16-23-18-11-8-6-4-2-1-3-5-7-9-12-18/h16,18,23H,1-14H2,(H,22,24)/b17-16-
InChIKeyOSPCYSUPZLMKCP-MSUUIHNZSA-N
XLogP4.40
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.94
LogP ≤ 54.40
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

(Z)-N-(2-chloroethyl)-2-cyano-3-(cycloheptylamino)prop-2-enamide
CID 108854608
2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]acetic acid
CID 108844174
(Z)-2-cyano-N-cyclohexyl-3-(cyclopropylamino)prop-2-enamide
CID 108831586
(Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835499
(Z)-2-cyano-3-(cyclopentylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835088
(Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108854558
(Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108854044
(Z)-3-(2-chloroethylamino)-2-cyano-N-cyclohexylprop-2-enamide
CID 108831425
(Z)-2-cyano-3-(cyclopentylamino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839179
(Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840865
ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate
CID 75266542
4-[[(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enoyl]amino]butanoic acid
CID 108845989

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide (CID 108854107) is (Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide is N#C/C(=C/NC1CCCCCCCCCCC1)C(=O)NCCCCl.
What is the InChIKey of (Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide?
The InChIKey is OSPCYSUPZLMKCP-MSUUIHNZSA-N. The full InChI is InChI=1S/C19H32ClN3O/c20-13-10-14-22-19(24)17(15-21)16-23-18-11-8-6-4-2-1-3-5-7-9-12-18/h16,18,23H,1-14H2,(H,22,24)/b17-16-.
What are the key properties of (Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide?
(Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide has a molecular weight of 353.94 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide is sourced from PubChem (CID 108854107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).