(E)-3-(2-chlorophenyl)-N-cyclopentyl-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]prop-2-enamide

C25H30ClNO3 — CID 45236472

IUPAC(E)-3-(2-chlorophenyl)-N-cyclopentyl-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]prop-2-enamide
SMILESCOCC(C)Oc1ccc(CN(C(=O)/C=C/c2ccccc2Cl)C2CCCC2)cc1
InChIInChI=1S/C25H30ClNO3/c1-19(18-29-2)30-23-14-11-20(12-15-23)17-27(22-8-4-5-9-22)25(28)16-13-21-7-3-6-10-24(21)26/h3,6-7,10-16,19,22H,4-5,8-9,17-18H2,1-2H3/b16-13+
InChIKeyVWVOODIQENUKBG-DTQAZKPQSA-N
MW427.97 g/mol
LogP5.74
Rot. Bonds9

About (E)-3-(2-chlorophenyl)-N-cyclopentyl-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-cyclopentyl-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]prop-2-enamide (PubChem CID 45236472) has the molecular formula C25H30ClNO3 and a molecular weight of 427.97 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-cyclopentyl-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-cyclopentyl-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]prop-2-enamide
PubChem CID45236472
Molecular FormulaC25H30ClNO3
Molecular Weight427.97 g/mol
Exact Mass427.19
IUPAC Name(E)-3-(2-chlorophenyl)-N-cyclopentyl-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]prop-2-enamide
SMILESCOCC(C)Oc1ccc(CN(C(=O)/C=C/c2ccccc2Cl)C2CCCC2)cc1
InChIInChI=1S/C25H30ClNO3/c1-19(18-29-2)30-23-14-11-20(12-15-23)17-27(22-8-4-5-9-22)25(28)16-13-21-7-3-6-10-24(21)26/h3,6-7,10-16,19,22H,4-5,8-9,17-18H2,1-2H3/b16-13+
InChIKeyVWVOODIQENUKBG-DTQAZKPQSA-N
XLogP5.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.97
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6587708
(E)-3-(2-chlorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 45209048
(E)-3-(2-chlorophenyl)-N-cyclohexyl-N-ethylprop-2-enamide
CID 884483
3-(2-chlorophenyl)-N-cyclopropyl-N-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]methyl]prop-2-enamide
CID 74799821
(E)-3-(2-chlorophenyl)-N-cyclopentyl-N-[[3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]prop-2-enamide
CID 42406532
3-(2-chlorophenyl)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 126801006
N-benzyl-3-(2-chlorophenyl)-N-(cyclobutylmethyl)prop-2-enamide
CID 3348745
(E)-N-cyclopropyl-3-(2-methoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 46588602
(E)-3-(2,4-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6585983
(E)-N-benzyl-N-cyclohex-2-en-1-yl-3-(4-methoxyphenyl)prop-2-enamide
CID 101484905
(E)-N-cyclobutyl-3-(2,3-dichlorophenyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 102684628
(E)-3-(2-chlorophenyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide
CID 115902440

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-cyclopentyl-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-cyclopentyl-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]prop-2-enamide (CID 45236472) is (E)-3-(2-chlorophenyl)-N-cyclopentyl-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-cyclopentyl-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-cyclopentyl-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]prop-2-enamide is COCC(C)Oc1ccc(CN(C(=O)/C=C/c2ccccc2Cl)C2CCCC2)cc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-cyclopentyl-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]prop-2-enamide?
The InChIKey is VWVOODIQENUKBG-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H30ClNO3/c1-19(18-29-2)30-23-14-11-20(12-15-23)17-27(22-8-4-5-9-22)25(28)16-13-21-7-3-6-10-24(21)26/h3,6-7,10-16,19,22H,4-5,8-9,17-18H2,1-2H3/b16-13+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-cyclopentyl-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-cyclopentyl-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]prop-2-enamide has a molecular weight of 427.97 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-cyclopentyl-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 45236472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).