(E)-N-[2-[2-[3-(aminomethyl)anilino]-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)prop-2-enamide

C25H31N3O2 — CID 142114290

IUPAC(E)-N-[2-[2-[3-(aminomethyl)anilino]-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)NC2CCCCC2CC(=O)Nc2cccc(CN)c2)c1
InChIInChI=1S/C25H31N3O2/c1-18-6-4-7-19(14-18)12-13-24(29)28-23-11-3-2-9-21(23)16-25(30)27-22-10-5-8-20(15-22)17-26/h4-8,10,12-15,21,23H,2-3,9,11,16-17,26H2,1H3,(H,27,30)(H,28,29)/b13-12+
InChIKeyYBBYQVRQEJGWFZ-OUKQBFOZSA-N
MW405.54 g/mol
LogP4.17
Rot. Bonds7

About (E)-N-[2-[2-[3-(aminomethyl)anilino]-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)prop-2-enamide

(E)-N-[2-[2-[3-(aminomethyl)anilino]-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)prop-2-enamide (PubChem CID 142114290) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (E)-N-[2-[2-[3-(aminomethyl)anilino]-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2-[3-(aminomethyl)anilino]-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)prop-2-enamide
PubChem CID142114290
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(E)-N-[2-[2-[3-(aminomethyl)anilino]-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)NC2CCCCC2CC(=O)Nc2cccc(CN)c2)c1
InChIInChI=1S/C25H31N3O2/c1-18-6-4-7-19(14-18)12-13-24(29)28-23-11-3-2-9-21(23)16-25(30)27-22-10-5-8-20(15-22)17-26/h4-8,10,12-15,21,23H,2-3,9,11,16-17,26H2,1H3,(H,27,30)(H,28,29)/b13-12+
InChIKeyYBBYQVRQEJGWFZ-OUKQBFOZSA-N
XLogP4.17
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-methylcyclohexyl)-3-(3-methylphenyl)prop-2-enamide
CID 43010855
1-[3-(aminomethyl)phenyl]-3-(2-ethylcyclohexyl)urea
CID 61468180
N-[3-[[3-(3-methylphenyl)prop-2-enoylamino]methyl]phenyl]cyclopentanecarboxamide
CID 76866422
N-[3-[[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 60535568
(E)-3-(3-fluorophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide
CID 103798358
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-phenylphenyl)prop-2-enamide
CID 74011862
(E)-3-(3-aminophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 115342655
N-[3-(aminomethyl)phenyl]-2-[cyclohexyl(methyl)amino]acetamide
CID 16782283
N-[2-(aminomethyl)cyclopentyl]-3-(3-methylphenyl)propanamide
CID 62955686
(E)-N-[2-(hydroxymethyl)cyclopentyl]-3-(4-methylphenyl)prop-2-enamide
CID 103751562
N-[2-(bromomethyl)cyclopentyl]-2-(3-methylphenyl)acetamide
CID 106366301
N-[2-(hydroxymethyl)cyclohexyl]-3-(3-methylphenyl)propanamide
CID 103860366

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-[3-(aminomethyl)anilino]-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[2-[3-(aminomethyl)anilino]-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)prop-2-enamide (CID 142114290) is (E)-N-[2-[2-[3-(aminomethyl)anilino]-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[2-[3-(aminomethyl)anilino]-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[2-[3-(aminomethyl)anilino]-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)prop-2-enamide is Cc1cccc(/C=C/C(=O)NC2CCCCC2CC(=O)Nc2cccc(CN)c2)c1.
What is the InChIKey of (E)-N-[2-[2-[3-(aminomethyl)anilino]-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)prop-2-enamide?
The InChIKey is YBBYQVRQEJGWFZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-18-6-4-7-19(14-18)12-13-24(29)28-23-11-3-2-9-21(23)16-25(30)27-22-10-5-8-20(15-22)17-26/h4-8,10,12-15,21,23H,2-3,9,11,16-17,26H2,1H3,(H,27,30)(H,28,29)/b13-12+.
What are the key properties of (E)-N-[2-[2-[3-(aminomethyl)anilino]-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)prop-2-enamide?
(E)-N-[2-[2-[3-(aminomethyl)anilino]-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)prop-2-enamide has a molecular weight of 405.54 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-[3-(aminomethyl)anilino]-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 142114290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).