(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide

C20H29N3O2 — CID 108836982

IUPAC(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\Nc1c(C)cccc1CC
InChIInChI=1S/C20H29N3O2/c1-4-6-12-25-13-8-11-22-20(24)18(14-21)15-23-19-16(3)9-7-10-17(19)5-2/h7,9-10,15,23H,4-6,8,11-13H2,1-3H3,(H,22,24)/b18-15-
InChIKeyCNDHOQCNAGEZJL-SDXDJHTJSA-N
MW343.47 g/mol
LogP3.70
Rot. Bonds11

About (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide

(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide (PubChem CID 108836982) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
PubChem CID108836982
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\Nc1c(C)cccc1CC
InChIInChI=1S/C20H29N3O2/c1-4-6-12-25-13-8-11-22-20(24)18(14-21)15-23-19-16(3)9-7-10-17(19)5-2/h7,9-10,15,23H,4-6,8,11-13H2,1-3H3,(H,22,24)/b18-15-
InChIKeyCNDHOQCNAGEZJL-SDXDJHTJSA-N
XLogP3.70
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.70
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)-2-cyano-3-(2-ethyl-6-methylanilino)-N-propylprop-2-enamide
CID 108820244
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108836903
(Z)-2-cyano-3-(2,6-diethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836605
methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108837213
(Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide
CID 108837153
(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
(Z)-N-(4-butylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
CID 108828074
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108836902
(Z)-N-(3-butoxypropyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108837219
(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862978
(Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836959

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide (CID 108836982) is (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide is CCCCOCCCNC(=O)/C(C#N)=C\Nc1c(C)cccc1CC.
What is the InChIKey of (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide?
The InChIKey is CNDHOQCNAGEZJL-SDXDJHTJSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-4-6-12-25-13-8-11-22-20(24)18(14-21)15-23-19-16(3)9-7-10-17(19)5-2/h7,9-10,15,23H,4-6,8,11-13H2,1-3H3,(H,22,24)/b18-15-.
What are the key properties of (Z)-N-(3-butoxypropyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide?
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide has a molecular weight of 343.47 g/mol, XLogP of 3.70, 11 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-ethyl-6-methylanilino)prop-2-enamide is sourced from PubChem (CID 108836982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).