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

C21H30ClNO — CID 87994284

IUPACN-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide;methane
SMILESC.C=CCc1ccc(Cl)c(C(=O)NCC23CCCC(CCC2)C3)c1
InChIInChI=1S/C20H26ClNO.CH4/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);1H4
InChIKeyBINBPHDTEJWFKT-UHFFFAOYSA-N
MW347.93 g/mol
LogP5.79
Rot. Bonds5

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

N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide;methane (PubChem CID 87994284) has the molecular formula C21H30ClNO and a molecular weight of 347.93 g/mol. Its IUPAC name is N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide;methane.

Molecular Properties

Compound NameN-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide;methane
PubChem CID87994284
Molecular FormulaC21H30ClNO
Molecular Weight347.93 g/mol
Exact Mass347.20
IUPAC NameN-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide;methane
SMILESC.C=CCc1ccc(Cl)c(C(=O)NCC23CCCC(CCC2)C3)c1
InChIInChI=1S/C20H26ClNO.CH4/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);1H4
InChIKeyBINBPHDTEJWFKT-UHFFFAOYSA-N
XLogP5.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.93
LogP ≤ 55.79
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

CID 10161381
CID 10161381
CID 10161380
CID 10161380
CID 347041
CID 347041
CID 692233
CID 692233
CID 346668
CID 346668
CID 2097068
CID 2097068
CID 306479
CID 306479
CID 347073
CID 347073
CID 41306362
CID 41306362
CID 3116854
CID 3116854
CID 2869527
CID 2869527
CID 220920
CID 220920

Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide;methane?
The IUPAC name of N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide;methane (CID 87994284) is N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide;methane.
What is the SMILES notation for N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide;methane?
The canonical SMILES for N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide;methane is C.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;methane?
The InChIKey is BINBPHDTEJWFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO.CH4/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);1H4.
What are the key properties of N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide;methane?
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide;methane has a molecular weight of 347.93 g/mol, XLogP of 5.79, 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;methane is sourced from PubChem (CID 87994284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).