N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide

C20H26ClNO — CID 87994285

IUPACN-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide
SMILESC=CCc1ccc(Cl)c(C(=O)NCC23CCCC(CCC2)C3)c1
InChIInChI=1S/C20H26ClNO/c1-2-5-15-8-9-18(21)17(12-15)19(23)22-14-20-10-3-6-16(13-20)7-4-11-20/h2,8-9,12,16H,1,3-7,10-11,13-14H2,(H,22,23)
InChIKeyTYZIHFVCBKOHAA-UHFFFAOYSA-N
MW331.89 g/mol
LogP5.16
Rot. Bonds5

About N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide

N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide (PubChem CID 87994285) has the molecular formula C20H26ClNO and a molecular weight of 331.89 g/mol. Its IUPAC name is N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide
PubChem CID87994285
Molecular FormulaC20H26ClNO
Molecular Weight331.89 g/mol
Exact Mass331.17
IUPAC NameN-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide
SMILESC=CCc1ccc(Cl)c(C(=O)NCC23CCCC(CCC2)C3)c1
InChIInChI=1S/C20H26ClNO/c1-2-5-15-8-9-18(21)17(12-15)19(23)22-14-20-10-3-6-16(13-20)7-4-11-20/h2,8-9,12,16H,1,3-7,10-11,13-14H2,(H,22,23)
InChIKeyTYZIHFVCBKOHAA-UHFFFAOYSA-N
XLogP5.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.89
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide;methane
CID 87994284
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[3-(2-hydroxyethylamino)propyl]benzamide
CID 87786022
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide;methane;hydrochloride
CID 87993425
N-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide
CID 10222654
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide
CID 87612647
N-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide
CID 18381571
N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide
CID 69483573
3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid
CID 18381486
N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide
CID 10298759
N-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide
CID 18381510
N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide
CID 10136060
N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide
CID 10295424

Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide?
The IUPAC name of N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide (CID 87994285) is N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide.
What is the SMILES notation for N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide?
The canonical SMILES for N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide is C=CCc1ccc(Cl)c(C(=O)NCC23CCCC(CCC2)C3)c1.
What is the InChIKey of N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide?
The InChIKey is TYZIHFVCBKOHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO/c1-2-5-15-8-9-18(21)17(12-15)19(23)22-14-20-10-3-6-16(13-20)7-4-11-20/h2,8-9,12,16H,1,3-7,10-11,13-14H2,(H,22,23).
What are the key properties of N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide?
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide has a molecular weight of 331.89 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide is sourced from PubChem (CID 87994285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).