(Z)-3-(4-bromo-3-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

C17H20BrN3O — CID 108831994

IUPAC(Z)-3-(4-bromo-3-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(N/C=C(/C#N)C(=O)N2CCC(C)CC2)ccc1Br
InChIInChI=1S/C17H20BrN3O/c1-12-5-7-21(8-6-12)17(22)14(10-19)11-20-15-3-4-16(18)13(2)9-15/h3-4,9,11-12,20H,5-8H2,1-2H3/b14-11-
InChIKeyRFBLJSDCGJAUFM-KAMYIIQDSA-N
MW362.27 g/mol
LogP3.84
Rot. Bonds3

About (Z)-3-(4-bromo-3-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

(Z)-3-(4-bromo-3-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 108831994) has the molecular formula C17H20BrN3O and a molecular weight of 362.27 g/mol. Its IUPAC name is (Z)-3-(4-bromo-3-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-bromo-3-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
PubChem CID108831994
Molecular FormulaC17H20BrN3O
Molecular Weight362.27 g/mol
Exact Mass361.08
IUPAC Name(Z)-3-(4-bromo-3-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(N/C=C(/C#N)C(=O)N2CCC(C)CC2)ccc1Br
InChIInChI=1S/C17H20BrN3O/c1-12-5-7-21(8-6-12)17(22)14(10-19)11-20-15-3-4-16(18)13(2)9-15/h3-4,9,11-12,20H,5-8H2,1-2H3/b14-11-
InChIKeyRFBLJSDCGJAUFM-KAMYIIQDSA-N
XLogP3.84
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile
CID 108838311
(Z)-3-(3,4-dichloroanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831706
N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108831698
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile
CID 108832736
(Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831904
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-propan-2-ylanilino)prop-2-enenitrile
CID 108831703
(Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831983
3-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108831700
(Z)-3-(4-bromo-3-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834967
(Z)-3-(2-hydroxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831857
(Z)-3-(2,6-difluoroanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831852
(Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815980

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromo-3-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-bromo-3-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (CID 108831994) is (Z)-3-(4-bromo-3-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-bromo-3-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-bromo-3-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is Cc1cc(N/C=C(/C#N)C(=O)N2CCC(C)CC2)ccc1Br.
What is the InChIKey of (Z)-3-(4-bromo-3-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is RFBLJSDCGJAUFM-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H20BrN3O/c1-12-5-7-21(8-6-12)17(22)14(10-19)11-20-15-3-4-16(18)13(2)9-15/h3-4,9,11-12,20H,5-8H2,1-2H3/b14-11-.
What are the key properties of (Z)-3-(4-bromo-3-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(4-bromo-3-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 362.27 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromo-3-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108831994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).