N-[(1-hydroxycycloheptyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide

C17H23NO3 — CID 77056779

IUPACN-[(1-hydroxycycloheptyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(O)cc1)NCC1(O)CCCCCC1
InChIInChI=1S/C17H23NO3/c19-15-8-5-14(6-9-15)7-10-16(20)18-13-17(21)11-3-1-2-4-12-17/h5-10,19,21H,1-4,11-13H2,(H,18,20)
InChIKeyNESPUXQRHKSAQO-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.61
Rot. Bonds4

About N-[(1-hydroxycycloheptyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide

N-[(1-hydroxycycloheptyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 77056779) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[(1-hydroxycycloheptyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(1-hydroxycycloheptyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
PubChem CID77056779
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC NameN-[(1-hydroxycycloheptyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(O)cc1)NCC1(O)CCCCCC1
InChIInChI=1S/C17H23NO3/c19-15-8-5-14(6-9-15)7-10-16(20)18-13-17(21)11-3-1-2-4-12-17/h5-10,19,21H,1-4,11-13H2,(H,18,20)
InChIKeyNESPUXQRHKSAQO-UHFFFAOYSA-N
XLogP2.61
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.61
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-[(3-hydroxyoxolan-3-yl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 104709117
3-(3,4-dichlorophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77022002
3-(3-chloro-4-methylphenyl)-N-[(1-hydroxycyclohexyl)methyl]prop-2-enamide
CID 77054081
3-(3-chlorophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77021946
4-hydroxy-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 65123054
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643334
3-(3-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 77022338
N-[(1-hydroxycyclobutyl)methyl]-3-(4-imidazol-1-ylphenyl)prop-2-enamide
CID 111539599
N-[(1-hydroxycycloheptyl)methyl]-2-(4-hydroxyphenyl)acetamide
CID 65122861
1-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43172029
3-(4-chlorophenyl)-N-[(1-hydroxy-3-methylcyclohexyl)methyl]prop-2-enamide
CID 77056877
3-(5-bromothiophen-3-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 111539374

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycycloheptyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of N-[(1-hydroxycycloheptyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide (CID 77056779) is N-[(1-hydroxycycloheptyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[(1-hydroxycycloheptyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for N-[(1-hydroxycycloheptyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide is O=C(C=Cc1ccc(O)cc1)NCC1(O)CCCCCC1.
What is the InChIKey of N-[(1-hydroxycycloheptyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is NESPUXQRHKSAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c19-15-8-5-14(6-9-15)7-10-16(20)18-13-17(21)11-3-1-2-4-12-17/h5-10,19,21H,1-4,11-13H2,(H,18,20).
What are the key properties of N-[(1-hydroxycycloheptyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide?
N-[(1-hydroxycycloheptyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 289.38 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycycloheptyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 77056779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).