N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide

C23H32ClFN2O — CID 10136060

IUPACN-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCF)ccc1Cl
InChIInChI=1S/C23H32ClFN2O/c24-21-4-3-16(2-1-6-26-7-5-25)11-20(21)22(28)27-15-23-12-17-8-18(13-23)10-19(9-17)14-23/h3-4,11,17-19,26H,1-2,5-10,12-15H2,(H,27,28)
InChIKeyMFIRMJHOXBXAHI-UHFFFAOYSA-N
MW406.97 g/mol
LogP4.78
Rot. Bonds9

About N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide

N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide (PubChem CID 10136060) has the molecular formula C23H32ClFN2O and a molecular weight of 406.97 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide
PubChem CID10136060
Molecular FormulaC23H32ClFN2O
Molecular Weight406.97 g/mol
Exact Mass406.22
IUPAC NameN-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCF)ccc1Cl
InChIInChI=1S/C23H32ClFN2O/c24-21-4-3-16(2-1-6-26-7-5-25)11-20(21)22(28)27-15-23-12-17-8-18(13-23)10-19(9-17)14-23/h3-4,11,17-19,26H,1-2,5-10,12-15H2,(H,27,28)
InChIKeyMFIRMJHOXBXAHI-UHFFFAOYSA-N
XLogP4.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.97
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(prop-2-enylamino)propyl]benzamide
CID 10222654
N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide
CID 10298759
N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide
CID 10295424
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[3-(2-hydroxyethylamino)propyl]benzamide
CID 87786022
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
3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid
CID 18381486
3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 22496622
N-(1-adamantylmethyl)-2-chloro-5-(methylamino)benzamide
CID 20670042
tert-butyl N-[2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chloroanilino]ethylamino]ethyl]carbamate
CID 131724406
N-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide
CID 18381510

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide (CID 10136060) is N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCF)ccc1Cl.
What is the InChIKey of N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide?
The InChIKey is MFIRMJHOXBXAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClFN2O/c24-21-4-3-16(2-1-6-26-7-5-25)11-20(21)22(28)27-15-23-12-17-8-18(13-23)10-19(9-17)14-23/h3-4,11,17-19,26H,1-2,5-10,12-15H2,(H,27,28).
What are the key properties of N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide?
N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide has a molecular weight of 406.97 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide is sourced from PubChem (CID 10136060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).