(Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide

C21H31N3O2 — CID 108837194

IUPAC(Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\Nc1ccccc1C(C)CC
InChIInChI=1S/C21H31N3O2/c1-4-6-13-26-14-9-12-23-21(25)18(15-22)16-24-20-11-8-7-10-19(20)17(3)5-2/h7-8,10-11,16-17,24H,4-6,9,12-14H2,1-3H3,(H,23,25)/b18-16-
InChIKeyUWXHVEWRCKFBRU-VLGSPTGOSA-N
MW357.50 g/mol
LogP4.34
Rot. Bonds12

About (Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide

(Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide (PubChem CID 108837194) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
PubChem CID108837194
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\Nc1ccccc1C(C)CC
InChIInChI=1S/C21H31N3O2/c1-4-6-13-26-14-9-12-23-21(25)18(15-22)16-24-20-11-8-7-10-19(20)17(3)5-2/h7-8,10-11,16-17,24H,4-6,9,12-14H2,1-3H3,(H,23,25)/b18-16-
InChIKeyUWXHVEWRCKFBRU-VLGSPTGOSA-N
XLogP4.34
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.34
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)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833483
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108836903
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108836902
(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-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-(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
methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851686

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide (CID 108837194) is (Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide is CCCCOCCCNC(=O)/C(C#N)=C\Nc1ccccc1C(C)CC.
What is the InChIKey of (Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide?
The InChIKey is UWXHVEWRCKFBRU-VLGSPTGOSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-4-6-13-26-14-9-12-23-21(25)18(15-22)16-24-20-11-8-7-10-19(20)17(3)5-2/h7-8,10-11,16-17,24H,4-6,9,12-14H2,1-3H3,(H,23,25)/b18-16-.
What are the key properties of (Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide?
(Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide has a molecular weight of 357.50 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108837194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).