(Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide

C15H26N4O3 — CID 108838619

IUPAC(Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
SMILESCOC(CN/C=C(/C#N)C(=O)N(C)C1CCN(C)CC1)OC
InChIInChI=1S/C15H26N4O3/c1-18-7-5-13(6-8-18)19(2)15(20)12(9-16)10-17-11-14(21-3)22-4/h10,13-14,17H,5-8,11H2,1-4H3/b12-10-
InChIKeyXQWZMCCQKDPYQB-BENRWUELSA-N
MW310.40 g/mol
LogP0.15
Rot. Bonds7

About (Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide

(Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide (PubChem CID 108838619) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
PubChem CID108838619
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Name(Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
SMILESCOC(CN/C=C(/C#N)C(=O)N(C)C1CCN(C)CC1)OC
InChIInChI=1S/C15H26N4O3/c1-18-7-5-13(6-8-18)19(2)15(20)12(9-16)10-17-11-14(21-3)22-4/h10,13-14,17H,5-8,11H2,1-4H3/b12-10-
InChIKeyXQWZMCCQKDPYQB-BENRWUELSA-N
XLogP0.15
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-cyclohexyl-3-(2,2-dimethoxyethylamino)-N-methylprop-2-enamide
CID 108830445
ethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate
CID 108838703
(Z)-2-cyano-N-cyclohexyl-3-(2,2-diethoxyethylamino)-N-methylprop-2-enamide
CID 108830565
(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838648
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838657
(Z)-2-cyano-N-methyl-3-[2-(2-methylphenyl)ethylamino]-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838717
(Z)-2-cyano-N-methyl-3-[(3-methylphenyl)methylamino]-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838711
(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838632
methyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]benzoate
CID 108838476
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838449
(Z)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108838404
(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838679

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide (CID 108838619) is (Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide is COC(CN/C=C(/C#N)C(=O)N(C)C1CCN(C)CC1)OC.
What is the InChIKey of (Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide?
The InChIKey is XQWZMCCQKDPYQB-BENRWUELSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-18-7-5-13(6-8-18)19(2)15(20)12(9-16)10-17-11-14(21-3)22-4/h10,13-14,17H,5-8,11H2,1-4H3/b12-10-.
What are the key properties of (Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide?
(Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide has a molecular weight of 310.40 g/mol, XLogP of 0.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide is sourced from PubChem (CID 108838619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).