(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide

C22H18BrN3O2 — CID 108843154

IUPAC(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
SMILESN#C/C(=C/NCCc1ccc(Br)cc1)C(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C22H18BrN3O2/c23-17-9-7-15(8-10-17)11-12-25-14-16(13-24)22(28)26-20-5-1-4-19-18(20)3-2-6-21(19)27/h1-10,14,25,27H,11-12H2,(H,26,28)/b16-14-
InChIKeyBSBDPGWDFRMIBN-PEZBUJJGSA-N
MW436.31 g/mol
LogP4.49
Rot. Bonds6

About (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide

(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide (PubChem CID 108843154) has the molecular formula C22H18BrN3O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
PubChem CID108843154
Molecular FormulaC22H18BrN3O2
Molecular Weight436.31 g/mol
Exact Mass435.06
IUPAC Name(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
SMILESN#C/C(=C/NCCc1ccc(Br)cc1)C(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C22H18BrN3O2/c23-17-9-7-15(8-10-17)11-12-25-14-16(13-24)22(28)26-20-5-1-4-19-18(20)3-2-6-21(19)27/h1-10,14,25,27H,11-12H2,(H,26,28)/b16-14-
InChIKeyBSBDPGWDFRMIBN-PEZBUJJGSA-N
XLogP4.49
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 54.49
H-Bond Donors ≤ 53
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)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide
CID 108843147
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823856
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823110
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855446
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide
CID 108843085
(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108842985
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860623
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108850237
3-[[(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816398
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843158
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide
CID 108857390
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyridin-2-ylmethylamino)prop-2-enamide
CID 108842938

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide?
The IUPAC name of (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide (CID 108843154) is (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide is N#C/C(=C/NCCc1ccc(Br)cc1)C(=O)Nc1cccc2c(O)cccc12.
What is the InChIKey of (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide?
The InChIKey is BSBDPGWDFRMIBN-PEZBUJJGSA-N. The full InChI is InChI=1S/C22H18BrN3O2/c23-17-9-7-15(8-10-17)11-12-25-14-16(13-24)22(28)26-20-5-1-4-19-18(20)3-2-6-21(19)27/h1-10,14,25,27H,11-12H2,(H,26,28)/b16-14-.
What are the key properties of (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide?
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide has a molecular weight of 436.31 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide is sourced from PubChem (CID 108843154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).