(Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide

C24H29N3O2 — CID 108837106

IUPAC(Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H29N3O2/c1-2-3-16-29-17-10-15-26-24(28)22(18-25)20-27(23-13-8-5-9-14-23)19-21-11-6-4-7-12-21/h4-9,11-14,20H,2-3,10,15-17,19H2,1H3,(H,26,28)/b22-20-
InChIKeyLSPUPOKNTOIQNK-XDOYNYLZSA-N
MW391.51 g/mol
LogP4.42
Rot. Bonds12

About (Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide

(Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide (PubChem CID 108837106) has the molecular formula C24H29N3O2 and a molecular weight of 391.51 g/mol. Its IUPAC name is (Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
PubChem CID108837106
Molecular FormulaC24H29N3O2
Molecular Weight391.51 g/mol
Exact Mass391.23
IUPAC Name(Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H29N3O2/c1-2-3-16-29-17-10-15-26-24(28)22(18-25)20-27(23-13-8-5-9-14-23)19-21-11-6-4-7-12-21/h4-9,11-14,20H,2-3,10,15-17,19H2,1H3,(H,26,28)/b22-20-
InChIKeyLSPUPOKNTOIQNK-XDOYNYLZSA-N
XLogP4.42
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
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-(N-benzylanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854199
(Z)-N-butyl-2-cyano-3-(N-ethylanilino)prop-2-enamide
CID 108833684
(Z)-3-(N-benzylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838971
(Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836959
(Z)-2-cyano-3-(N-ethylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835165
(Z)-3-(N-benzylanilino)-2-cyano-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863102
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108836903
(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108837091
(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)-3-(N-benzylanilino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824842
(Z)-N-butyl-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide
CID 108833842

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide (CID 108837106) is (Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide is CCCCOCCCNC(=O)/C(C#N)=C\N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide?
The InChIKey is LSPUPOKNTOIQNK-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-2-3-16-29-17-10-15-26-24(28)22(18-25)20-27(23-13-8-5-9-14-23)19-21-11-6-4-7-12-21/h4-9,11-14,20H,2-3,10,15-17,19H2,1H3,(H,26,28)/b22-20-.
What are the key properties of (Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide?
(Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide has a molecular weight of 391.51 g/mol, XLogP of 4.42, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108837106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).