(Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide

C17H22ClN3O3 — CID 108837029

IUPAC(Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\Nc1cc(Cl)ccc1O
InChIInChI=1S/C17H22ClN3O3/c1-2-3-8-24-9-4-7-20-17(23)13(11-19)12-21-15-10-14(18)5-6-16(15)22/h5-6,10,12,21-22H,2-4,7-9H2,1H3,(H,20,23)/b13-12-
InChIKeyTVCLAZDMIQIKNK-SEYXRHQNSA-N
MW351.83 g/mol
LogP3.19
Rot. Bonds10

About (Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide

(Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide (PubChem CID 108837029) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is (Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide
PubChem CID108837029
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name(Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\Nc1cc(Cl)ccc1O
InChIInChI=1S/C17H22ClN3O3/c1-2-3-8-24-9-4-7-20-17(23)13(11-19)12-21-15-10-14(18)5-6-16(15)22/h5-6,10,12,21-22H,2-4,7-9H2,1H3,(H,20,23)/b13-12-
InChIKeyTVCLAZDMIQIKNK-SEYXRHQNSA-N
XLogP3.19
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-hydroxy-4-methylanilino)prop-2-enamide
CID 108837171
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108836903
(Z)-N-(3-butoxypropyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108837222
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enamide
CID 108837064
(Z)-3-(2-bromo-4-methylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837190
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108836902
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propylprop-2-enamide
CID 108820177
dimethyl 2-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 108837069
(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)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836283
(Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837194

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide (CID 108837029) is (Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide is CCCCOCCCNC(=O)/C(C#N)=C\Nc1cc(Cl)ccc1O.
What is the InChIKey of (Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide?
The InChIKey is TVCLAZDMIQIKNK-SEYXRHQNSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-2-3-8-24-9-4-7-20-17(23)13(11-19)12-21-15-10-14(18)5-6-16(15)22/h5-6,10,12,21-22H,2-4,7-9H2,1H3,(H,20,23)/b13-12-.
What are the key properties of (Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide?
(Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide has a molecular weight of 351.83 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108837029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).