N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide

C22H23ClN2O3 — CID 5123972

IUPACN-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCCC(C)Oc1c(Cl)cc(C=C(C#N)C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C22H23ClN2O3/c1-4-15(2)28-21-19(23)11-17(12-20(21)27-3)10-18(13-24)22(26)25-14-16-8-6-5-7-9-16/h5-12,15H,4,14H2,1-3H3,(H,25,26)
InChIKeyKAIJPSCEUXEJAZ-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.75
Rot. Bonds8

About N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide

N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 5123972) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide
PubChem CID5123972
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC NameN-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCCC(C)Oc1c(Cl)cc(C=C(C#N)C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C22H23ClN2O3/c1-4-15(2)28-21-19(23)11-17(12-20(21)27-3)10-18(13-24)22(26)25-14-16-8-6-5-7-9-16/h5-12,15H,4,14H2,1-3H3,(H,25,26)
InChIKeyKAIJPSCEUXEJAZ-UHFFFAOYSA-N
XLogP4.75
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.75
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

(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
CID 7515561
(Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide
CID 124656992
(Z)-3-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126226825
N-benzyl-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879719
3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
CID 4242081
2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid
CID 1268969
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 30831570
(E)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 40989931
4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
CID 5042885
(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126239284
N-benzyl-2-cyano-3-(2-methoxynaphthalen-1-yl)prop-2-enamide
CID 4520205
(E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 112979602

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide (CID 5123972) is N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide is CCC(C)Oc1c(Cl)cc(C=C(C#N)C(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is KAIJPSCEUXEJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-4-15(2)28-21-19(23)11-17(12-20(21)27-3)10-18(13-24)22(26)25-14-16-8-6-5-7-9-16/h5-12,15H,4,14H2,1-3H3,(H,25,26).
What are the key properties of N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide?
N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 398.89 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 5123972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).