(Z)-N-(3-chloropropyl)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide

C14H23ClN4O — CID 108854042

IUPAC(Z)-N-(3-chloropropyl)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide
SMILESCN1CCC(N(C)/C=C(/C#N)C(=O)NCCCCl)CC1
InChIInChI=1S/C14H23ClN4O/c1-18-8-4-13(5-9-18)19(2)11-12(10-16)14(20)17-7-3-6-15/h11,13H,3-9H2,1-2H3,(H,17,20)/b12-11-
InChIKeyUZPGRKSDBKCUCL-QXMHVHEDSA-N
MW298.82 g/mol
LogP1.16
Rot. Bonds6

About (Z)-N-(3-chloropropyl)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide

(Z)-N-(3-chloropropyl)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide (PubChem CID 108854042) has the molecular formula C14H23ClN4O and a molecular weight of 298.82 g/mol. Its IUPAC name is (Z)-N-(3-chloropropyl)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloropropyl)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide
PubChem CID108854042
Molecular FormulaC14H23ClN4O
Molecular Weight298.82 g/mol
Exact Mass298.16
IUPAC Name(Z)-N-(3-chloropropyl)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide
SMILESCN1CCC(N(C)/C=C(/C#N)C(=O)NCCCCl)CC1
InChIInChI=1S/C14H23ClN4O/c1-18-8-4-13(5-9-18)19(2)11-12(10-16)14(20)17-7-3-6-15/h11,13H,3-9H2,1-2H3,(H,17,20)/b12-11-
InChIKeyUZPGRKSDBKCUCL-QXMHVHEDSA-N
XLogP1.16
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butan-2-yl-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide
CID 108834351
(Z)-2-cyano-3-[cyclohexyl(methyl)amino]-N-propylprop-2-enamide
CID 108820190
(Z)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815522
(Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 108854478
(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820584
(Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
CID 108854107
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide
CID 108847711
(Z)-N-(2-chloroethyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]prop-2-enamide
CID 108854562
(Z)-3-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854199
(Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108854044
(Z)-N-(3-chloropropyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108854250
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enenitrile
CID 108832496

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloropropyl)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloropropyl)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide (CID 108854042) is (Z)-N-(3-chloropropyl)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloropropyl)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloropropyl)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide is CN1CCC(N(C)/C=C(/C#N)C(=O)NCCCCl)CC1.
What is the InChIKey of (Z)-N-(3-chloropropyl)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide?
The InChIKey is UZPGRKSDBKCUCL-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H23ClN4O/c1-18-8-4-13(5-9-18)19(2)11-12(10-16)14(20)17-7-3-6-15/h11,13H,3-9H2,1-2H3,(H,17,20)/b12-11-.
What are the key properties of (Z)-N-(3-chloropropyl)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide?
(Z)-N-(3-chloropropyl)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide has a molecular weight of 298.82 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloropropyl)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide is sourced from PubChem (CID 108854042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).