(Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide

C21H21BrN2O2 — CID 19183825

IUPAC(Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C21H21BrN2O2/c1-2-3-11-24-21(25)18(14-23)12-17-13-19(22)9-10-20(17)26-15-16-7-5-4-6-8-16/h4-10,12-13H,2-3,11,15H2,1H3,(H,24,25)/b18-12-
InChIKeyDMUZUCBBNIKBHK-PDGQHHTCSA-N
MW413.32 g/mol
LogP4.85
Rot. Bonds8

About (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide

(Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide (PubChem CID 19183825) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
PubChem CID19183825
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Name(Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C21H21BrN2O2/c1-2-3-11-24-21(25)18(14-23)12-17-13-19(22)9-10-20(17)26-15-16-7-5-4-6-8-16/h4-10,12-13H,2-3,11,15H2,1H3,(H,24,25)/b18-12-
InChIKeyDMUZUCBBNIKBHK-PDGQHHTCSA-N
XLogP4.85
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid
CID 126258330
ethyl (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyanoprop-2-enoate
CID 19183420
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 8862977
(E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide
CID 7912298
(Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126236232
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 124541092
3-(2-butoxyphenyl)-2-cyano-N-propylprop-2-enamide
CID 3986173
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 124541091
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 17276064
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 19212219
2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 3140796
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 124540867

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide (CID 19183825) is (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide is CCCCNC(=O)/C(C#N)=C\c1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide?
The InChIKey is DMUZUCBBNIKBHK-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c1-2-3-11-24-21(25)18(14-23)12-17-13-19(22)9-10-20(17)26-15-16-7-5-4-6-8-16/h4-10,12-13H,2-3,11,15H2,1H3,(H,24,25)/b18-12-.
What are the key properties of (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide?
(Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide has a molecular weight of 413.32 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 19183825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).