(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide

C18H25N3O2 — CID 108836903

IUPAC(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\Nc1ccccc1C
InChIInChI=1S/C18H25N3O2/c1-3-4-11-23-12-7-10-20-18(22)16(13-19)14-21-17-9-6-5-8-15(17)2/h5-6,8-9,14,21H,3-4,7,10-12H2,1-2H3,(H,20,22)/b16-14-
InChIKeyCTILITVRURAWTA-PEZBUJJGSA-N
MW315.42 g/mol
LogP3.14
Rot. Bonds10

About (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide

(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide (PubChem CID 108836903) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
PubChem CID108836903
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\Nc1ccccc1C
InChIInChI=1S/C18H25N3O2/c1-3-4-11-23-12-7-10-20-18(22)16(13-19)14-21-17-9-6-5-8-15(17)2/h5-6,8-9,14,21H,3-4,7,10-12H2,1-2H3,(H,20,22)/b16-14-
InChIKeyCTILITVRURAWTA-PEZBUJJGSA-N
XLogP3.14
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108836902
(Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837194
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
CID 108836982
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide
CID 108837171
(Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837190
(Z)-N-(3-butoxypropyl)-2-cyano-3-(quinolin-8-ylamino)prop-2-enamide
CID 108837152
(Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836959
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enamide
CID 108837064
(Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide
CID 108837029
(Z)-3-(4-bromoanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836888
(Z)-N-(3-butoxypropyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide
CID 108837167
dimethyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 108837069

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide (CID 108836903) is (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide is CCCCOCCCNC(=O)/C(C#N)=C\Nc1ccccc1C.
What is the InChIKey of (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide?
The InChIKey is CTILITVRURAWTA-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-3-4-11-23-12-7-10-20-18(22)16(13-19)14-21-17-9-6-5-8-15(17)2/h5-6,8-9,14,21H,3-4,7,10-12H2,1-2H3,(H,20,22)/b16-14-.
What are the key properties of (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide?
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide has a molecular weight of 315.42 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide is sourced from PubChem (CID 108836903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).