(Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide

C19H26ClN3O2 — CID 108825995

IUPAC(Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\N(CC(C)C)CC(C)C)cc1Cl
InChIInChI=1S/C19H26ClN3O2/c1-13(2)10-23(11-14(3)4)12-15(9-21)19(24)22-16-6-7-18(25-5)17(20)8-16/h6-8,12-14H,10-11H2,1-5H3,(H,22,24)/b15-12-
InChIKeyBIGBKPGGMCTCRE-QINSGFPZSA-N
MW363.89 g/mol
LogP4.31
Rot. Bonds8

About (Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide

(Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 108825995) has the molecular formula C19H26ClN3O2 and a molecular weight of 363.89 g/mol. Its IUPAC name is (Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
PubChem CID108825995
Molecular FormulaC19H26ClN3O2
Molecular Weight363.89 g/mol
Exact Mass363.17
IUPAC Name(Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\N(CC(C)C)CC(C)C)cc1Cl
InChIInChI=1S/C19H26ClN3O2/c1-13(2)10-23(11-14(3)4)12-15(9-21)19(24)22-16-6-7-18(25-5)17(20)8-16/h6-8,12-14H,10-11H2,1-5H3,(H,22,24)/b15-12-
InChIKeyBIGBKPGGMCTCRE-QINSGFPZSA-N
XLogP4.31
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[acetyl(2-aminoethyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108826003
N-(3-chloro-4-methoxyphenyl)-N',N'-bis(2-methylpropyl)oxamide
CID 108501268
(Z)-3-(N-acetyl-4-aminoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825750
3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108825748
(Z)-3-(5-chloro-2-methoxyanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825775
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108825900
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide
CID 108825926
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-ethylamino]prop-2-enamide
CID 108825948
(Z)-3-(4-anilinoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825933
(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826367
(E)-3-(4-tert-butylphenyl)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 18225943
(E)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enamide
CID 7969813

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide (CID 108825995) is (Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\N(CC(C)C)CC(C)C)cc1Cl.
What is the InChIKey of (Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is BIGBKPGGMCTCRE-QINSGFPZSA-N. The full InChI is InChI=1S/C19H26ClN3O2/c1-13(2)10-23(11-14(3)4)12-15(9-21)19(24)22-16-6-7-18(25-5)17(20)8-16/h6-8,12-14H,10-11H2,1-5H3,(H,22,24)/b15-12-.
What are the key properties of (Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide?
(Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 363.89 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108825995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).