methyl (E)-2-cyano-3-[3-(4-methylpiperidine-1-carbonyl)anilino]prop-2-enoate

C18H21N3O3 — CID 28637659

IUPACmethyl (E)-2-cyano-3-[3-(4-methylpiperidine-1-carbonyl)anilino]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/Nc1cccc(C(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C18H21N3O3/c1-13-6-8-21(9-7-13)17(22)14-4-3-5-16(10-14)20-12-15(11-19)18(23)24-2/h3-5,10,12-13,20H,6-9H2,1-2H3/b15-12+
InChIKeyDJRTXSJOPHATGH-NTCAYCPXSA-N
MW327.38 g/mol
LogP2.55
Rot. Bonds4

About methyl (E)-2-cyano-3-[3-(4-methylpiperidine-1-carbonyl)anilino]prop-2-enoate

methyl (E)-2-cyano-3-[3-(4-methylpiperidine-1-carbonyl)anilino]prop-2-enoate (PubChem CID 28637659) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[3-(4-methylpiperidine-1-carbonyl)anilino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[3-(4-methylpiperidine-1-carbonyl)anilino]prop-2-enoate
PubChem CID28637659
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl (E)-2-cyano-3-[3-(4-methylpiperidine-1-carbonyl)anilino]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/Nc1cccc(C(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C18H21N3O3/c1-13-6-8-21(9-7-13)17(22)14-4-3-5-16(10-14)20-12-15(11-19)18(23)24-2/h3-5,10,12-13,20H,6-9H2,1-2H3/b15-12+
InChIKeyDJRTXSJOPHATGH-NTCAYCPXSA-N
XLogP2.55
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate
CID 26160657
3-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108831700
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 4019473
N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108831698
(Z)-3-(3,4-dichloroanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831706
methyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108862090
(4-methylpiperidin-1-yl)-(3-propan-2-yloxyphenyl)methanone
CID 8779088
N-(2-methoxyethyl)-2-[3-(4-methylpiperidine-1-carbonyl)anilino]acetamide
CID 54842818
methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 19629055
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-propan-2-ylanilino)prop-2-enenitrile
CID 108831703
1-(4-methylpiperidin-1-yl)-2-[3-(piperidine-1-carbonyl)anilino]ethanone
CID 54843401
2-anilino-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 54810526

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[3-(4-methylpiperidine-1-carbonyl)anilino]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[3-(4-methylpiperidine-1-carbonyl)anilino]prop-2-enoate (CID 28637659) is methyl (E)-2-cyano-3-[3-(4-methylpiperidine-1-carbonyl)anilino]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[3-(4-methylpiperidine-1-carbonyl)anilino]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[3-(4-methylpiperidine-1-carbonyl)anilino]prop-2-enoate is COC(=O)/C(C#N)=C/Nc1cccc(C(=O)N2CCC(C)CC2)c1.
What is the InChIKey of methyl (E)-2-cyano-3-[3-(4-methylpiperidine-1-carbonyl)anilino]prop-2-enoate?
The InChIKey is DJRTXSJOPHATGH-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-6-8-21(9-7-13)17(22)14-4-3-5-16(10-14)20-12-15(11-19)18(23)24-2/h3-5,10,12-13,20H,6-9H2,1-2H3/b15-12+.
What are the key properties of methyl (E)-2-cyano-3-[3-(4-methylpiperidine-1-carbonyl)anilino]prop-2-enoate?
methyl (E)-2-cyano-3-[3-(4-methylpiperidine-1-carbonyl)anilino]prop-2-enoate has a molecular weight of 327.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[3-(4-methylpiperidine-1-carbonyl)anilino]prop-2-enoate is sourced from PubChem (CID 28637659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).