N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2,3-dichlorobenzamide

C20H20Cl2N2O — CID 162653687

IUPACN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2,3-dichlorobenzamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1cccc(Cl)c1Cl
InChIInChI=1S/C20H20Cl2N2O/c21-17-8-4-7-16(18(17)22)19(25)23-13-20-9-15(10-20)12-24(20)11-14-5-2-1-3-6-14/h1-8,15H,9-13H2,(H,23,25)
InChIKeyGMBFDTLQNVPOMV-UHFFFAOYSA-N
MW375.30 g/mol
LogP4.39
Rot. Bonds5

About N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2,3-dichlorobenzamide

N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2,3-dichlorobenzamide (PubChem CID 162653687) has the molecular formula C20H20Cl2N2O and a molecular weight of 375.30 g/mol. Its IUPAC name is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2,3-dichlorobenzamide.

Molecular Properties

Compound NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2,3-dichlorobenzamide
PubChem CID162653687
Molecular FormulaC20H20Cl2N2O
Molecular Weight375.30 g/mol
Exact Mass374.10
IUPAC NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2,3-dichlorobenzamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1cccc(Cl)c1Cl
InChIInChI=1S/C20H20Cl2N2O/c21-17-8-4-7-16(18(17)22)19(25)23-13-20-9-15(10-20)12-24(20)11-14-5-2-1-3-6-14/h1-8,15H,9-13H2,(H,23,25)
InChIKeyGMBFDTLQNVPOMV-UHFFFAOYSA-N
XLogP4.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-Dichloro-N-[2-(4,4-difluoro-piperidin-1-yl)-2-(4-fluoro-phenyl)-ethyl]-benzamide
CID 73442861
PF-184298
CID 11392888
Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, cis-
CID 183470
(S)-3,4-dichloro-N-isobutyl-N-(pyrrolidin-3-yl)benzamide
CID 11174494
(S)-2,3-dichloro-N-(pyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 11674529
(S)-2,3-dichloro-N-cyclopentyl-N-(pyrrolidin-3-yl)benzamide
CID 23582127
N-[3-(benzylmethylamino)propyl]-2,3-dichlorobenzamide
CID 41306445
U-54494A
CID 122015
Tocris-0498
CID 6604727
3,4-Dichloro-N-(1-methyl-1-aza-spiro[4.5]dec-6-yl)-benzamide
CID 14548209
3,4-Dichloro-N-{[methyl-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-carbamoyl]-methyl}-benzamide
CID 44389984
(S)-2-chloro-N-(cyclobutylmethyl)-N-(pyrrolidin-3-yl)benzamide
CID 45269318

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2,3-dichlorobenzamide?
The IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2,3-dichlorobenzamide (CID 162653687) is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2,3-dichlorobenzamide.
What is the SMILES notation for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2,3-dichlorobenzamide?
The canonical SMILES for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2,3-dichlorobenzamide is O=C(NCC12CC(CN1Cc1ccccc1)C2)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2,3-dichlorobenzamide?
The InChIKey is GMBFDTLQNVPOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O/c21-17-8-4-7-16(18(17)22)19(25)23-13-20-9-15(10-20)12-24(20)11-14-5-2-1-3-6-14/h1-8,15H,9-13H2,(H,23,25).
What are the key properties of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2,3-dichlorobenzamide?
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2,3-dichlorobenzamide has a molecular weight of 375.30 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2,3-dichlorobenzamide is sourced from PubChem (CID 162653687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).