3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide

C16H18N2O2 — CID 77022338

IUPAC3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
SMILESN#Cc1cccc(C=CC(=O)NCC2(O)CCCC2)c1
InChIInChI=1S/C16H18N2O2/c17-11-14-5-3-4-13(10-14)6-7-15(19)18-12-16(20)8-1-2-9-16/h3-7,10,20H,1-2,8-9,12H2,(H,18,19)
InChIKeyCPGUWIYGDPZSFT-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.99
Rot. Bonds4

About 3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide

3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide (PubChem CID 77022338) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
PubChem CID77022338
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
SMILESN#Cc1cccc(C=CC(=O)NCC2(O)CCCC2)c1
InChIInChI=1S/C16H18N2O2/c17-11-14-5-3-4-13(10-14)6-7-15(19)18-12-16(20)8-1-2-9-16/h3-7,10,20H,1-2,8-9,12H2,(H,18,19)
InChIKeyCPGUWIYGDPZSFT-UHFFFAOYSA-N
XLogP1.99
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.99
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

3-(3-chlorophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77021946
(E)-3-(3-cyanophenyl)-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide
CID 115764671
3-(3,4-dichlorophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77022002
(E)-3-(3-cyanophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43428090
2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43465441
N-[(1-hydroxycycloheptyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 77056779
4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81063460
1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936552
(E)-3-(3-cyanophenyl)-N-(2,6-dimethylcyclohexyl)prop-2-enamide
CID 78864161
3-(3-chloro-4-methylphenyl)-N-[(1-hydroxycyclohexyl)methyl]prop-2-enamide
CID 77054081
(E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide
CID 79039444
(2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107820961

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide?
The IUPAC name of 3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide (CID 77022338) is 3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide?
The canonical SMILES for 3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide is N#Cc1cccc(C=CC(=O)NCC2(O)CCCC2)c1.
What is the InChIKey of 3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide?
The InChIKey is CPGUWIYGDPZSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c17-11-14-5-3-4-13(10-14)6-7-15(19)18-12-16(20)8-1-2-9-16/h3-7,10,20H,1-2,8-9,12H2,(H,18,19).
What are the key properties of 3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide?
3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide has a molecular weight of 270.33 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide is sourced from PubChem (CID 77022338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).