(E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopentylbut-2-enamide

C19H23N3O2 — CID 108923827

IUPAC(E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopentylbut-2-enamide
SMILESC/C(=C\C(=O)Nc1ccccc1CNC(=O)CC#N)C1CCCC1
InChIInChI=1S/C19H23N3O2/c1-14(15-6-2-3-7-15)12-19(24)22-17-9-5-4-8-16(17)13-21-18(23)10-11-20/h4-5,8-9,12,15H,2-3,6-7,10,13H2,1H3,(H,21,23)(H,22,24)/b14-12+
InChIKeyYEMJJEJKTSSCQM-WYMLVPIESA-N
MW325.41 g/mol
LogP3.29
Rot. Bonds6

About (E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopentylbut-2-enamide

(E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopentylbut-2-enamide (PubChem CID 108923827) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopentylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopentylbut-2-enamide
PubChem CID108923827
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name(E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopentylbut-2-enamide
SMILESC/C(=C\C(=O)Nc1ccccc1CNC(=O)CC#N)C1CCCC1
InChIInChI=1S/C19H23N3O2/c1-14(15-6-2-3-7-15)12-19(24)22-17-9-5-4-8-16(17)13-21-18(23)10-11-20/h4-5,8-9,12,15H,2-3,6-7,10,13H2,1H3,(H,21,23)(H,22,24)/b14-12+
InChIKeyYEMJJEJKTSSCQM-WYMLVPIESA-N
XLogP3.29
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
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-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-methylpent-2-enamide
CID 108923829
(E)-3-cyclopentyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide
CID 108934358
tert-butyl N-[2-[2-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918263
(E)-N-[4-[(2-cyanoacetyl)amino]phenyl]-3-cyclopropylbut-2-enamide
CID 108922647
N-[[2-[[2-(2-chlorophenyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide
CID 108923717
2-chloro-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
CID 108923501
2-cyano-N-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]acetamide
CID 108923793
2-cyano-N-[2-[[[2-(oxan-4-yl)acetyl]amino]methyl]phenyl]acetamide
CID 108923822
(E)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-4,4-dimethylpent-2-enamide
CID 108923814
2-cyano-N-[2-[[[2-(3-methylphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108923722
2-cyano-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]acetamide
CID 108923450
N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(4-methoxyphenyl)propanamide
CID 108923757

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopentylbut-2-enamide?
The IUPAC name of (E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopentylbut-2-enamide (CID 108923827) is (E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopentylbut-2-enamide.
What is the SMILES notation for (E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopentylbut-2-enamide?
The canonical SMILES for (E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopentylbut-2-enamide is C/C(=C\C(=O)Nc1ccccc1CNC(=O)CC#N)C1CCCC1.
What is the InChIKey of (E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopentylbut-2-enamide?
The InChIKey is YEMJJEJKTSSCQM-WYMLVPIESA-N. The full InChI is InChI=1S/C19H23N3O2/c1-14(15-6-2-3-7-15)12-19(24)22-17-9-5-4-8-16(17)13-21-18(23)10-11-20/h4-5,8-9,12,15H,2-3,6-7,10,13H2,1H3,(H,21,23)(H,22,24)/b14-12+.
What are the key properties of (E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopentylbut-2-enamide?
(E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopentylbut-2-enamide has a molecular weight of 325.41 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-cyclopentylbut-2-enamide is sourced from PubChem (CID 108923827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).