(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-methoxypropyl)prop-2-enamide

C12H22N4O2 — CID 108836747

IUPAC(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\NCCN(C)C
InChIInChI=1S/C12H22N4O2/c1-16(2)7-6-14-10-11(9-13)12(17)15-5-4-8-18-3/h10,14H,4-8H2,1-3H3,(H,15,17)/b11-10-
InChIKeyQJBFMWMRXQDEAY-KHPPLWFESA-N
MW254.33 g/mol
LogP-0.30
Rot. Bonds9

About (Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-methoxypropyl)prop-2-enamide

(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 108836747) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
PubChem CID108836747
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\NCCN(C)C
InChIInChI=1S/C12H22N4O2/c1-16(2)7-6-14-10-11(9-13)12(17)15-5-4-8-18-3/h10,14H,4-8H2,1-3H3,(H,15,17)/b11-10-
InChIKeyQJBFMWMRXQDEAY-KHPPLWFESA-N
XLogP-0.30
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(2-methoxyethyl)prop-2-enamide
CID 108833409
(Z)-2-cyano-3-(3-formamidopropylamino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836740
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-(2-methoxyethyl)prop-2-enamide
CID 108833226
(Z)-2-cyano-N-(2-methoxyethyl)-3-(pentylamino)prop-2-enamide
CID 108833334
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-methoxyethyl)prop-2-enamide
CID 108833537
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836864
(Z)-2-cyano-3-(dipropylamino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836738
(Z)-2-cyano-N-(2-methoxyethyl)-3-(prop-2-enylamino)prop-2-enamide
CID 108833377
2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid
CID 108844104
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829320
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836570
(Z)-2-cyano-3-(3-methoxypropylamino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862940

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-methoxypropyl)prop-2-enamide (CID 108836747) is (Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C\NCCN(C)C.
What is the InChIKey of (Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is QJBFMWMRXQDEAY-KHPPLWFESA-N. The full InChI is InChI=1S/C12H22N4O2/c1-16(2)7-6-14-10-11(9-13)12(17)15-5-4-8-18-3/h10,14H,4-8H2,1-3H3,(H,15,17)/b11-10-.
What are the key properties of (Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-methoxypropyl)prop-2-enamide?
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 254.33 g/mol, XLogP of -0.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 108836747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).