N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[3-(2-hydroxyethylamino)propyl]benzamide

C22H33ClN2O2 — CID 87786022

IUPACN-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[3-(2-hydroxyethylamino)propyl]benzamide
SMILESO=C(NCC12CCCC(CCC1)C2)c1cc(CCCNCCO)ccc1Cl
InChIInChI=1S/C22H33ClN2O2/c23-20-8-7-17(6-3-11-24-12-13-26)14-19(20)21(27)25-16-22-9-1-4-18(15-22)5-2-10-22/h7-8,14,18,24,26H,1-6,9-13,15-16H2,(H,25,27)
InChIKeyKDQKQRKUIYIEGL-UHFFFAOYSA-N
MW392.97 g/mol
LogP3.94
Rot. Bonds9

About N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[3-(2-hydroxyethylamino)propyl]benzamide

N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[3-(2-hydroxyethylamino)propyl]benzamide (PubChem CID 87786022) has the molecular formula C22H33ClN2O2 and a molecular weight of 392.97 g/mol. Its IUPAC name is N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[3-(2-hydroxyethylamino)propyl]benzamide.

Molecular Properties

Compound NameN-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[3-(2-hydroxyethylamino)propyl]benzamide
PubChem CID87786022
Molecular FormulaC22H33ClN2O2
Molecular Weight392.97 g/mol
Exact Mass392.22
IUPAC NameN-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[3-(2-hydroxyethylamino)propyl]benzamide
SMILESO=C(NCC12CCCC(CCC1)C2)c1cc(CCCNCCO)ccc1Cl
InChIInChI=1S/C22H33ClN2O2/c23-20-8-7-17(6-3-11-24-12-13-26)14-19(20)21(27)25-16-22-9-1-4-18(15-22)5-2-10-22/h7-8,14,18,24,26H,1-6,9-13,15-16H2,(H,25,27)
InChIKeyKDQKQRKUIYIEGL-UHFFFAOYSA-N
XLogP3.94
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.97
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide
CID 10136060
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide
CID 87994285
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-prop-2-enylbenzamide;methane
CID 87994284
N-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide
CID 10222654
N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide
CID 10298759
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide;methane;hydrochloride
CID 87993425
N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide
CID 10295424
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[2-(3-hydroxypropylsulfonyl)ethoxy]benzamide
CID 87612647
N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide
CID 69483573
N-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide
CID 18381571
N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide
CID 21107382
N-(3-bicyclo[3.3.1]nona-1,2-dienylmethyl)-2-chloro-5-[3-(2-methylprop-2-enylamino)propyl]benzamide
CID 89390163

Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[3-(2-hydroxyethylamino)propyl]benzamide?
The IUPAC name of N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[3-(2-hydroxyethylamino)propyl]benzamide (CID 87786022) is N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[3-(2-hydroxyethylamino)propyl]benzamide.
What is the SMILES notation for N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[3-(2-hydroxyethylamino)propyl]benzamide?
The canonical SMILES for N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[3-(2-hydroxyethylamino)propyl]benzamide is O=C(NCC12CCCC(CCC1)C2)c1cc(CCCNCCO)ccc1Cl.
What is the InChIKey of N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[3-(2-hydroxyethylamino)propyl]benzamide?
The InChIKey is KDQKQRKUIYIEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2O2/c23-20-8-7-17(6-3-11-24-12-13-26)14-19(20)21(27)25-16-22-9-1-4-18(15-22)5-2-10-22/h7-8,14,18,24,26H,1-6,9-13,15-16H2,(H,25,27).
What are the key properties of N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[3-(2-hydroxyethylamino)propyl]benzamide?
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[3-(2-hydroxyethylamino)propyl]benzamide has a molecular weight of 392.97 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[3-(2-hydroxyethylamino)propyl]benzamide is sourced from PubChem (CID 87786022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).