(E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide

C22H23ClN2O — CID 162654877

IUPAC(E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCC12CC(CN1Cc1ccccc1)C2
InChIInChI=1S/C22H23ClN2O/c23-20-9-5-4-8-19(20)10-11-21(26)24-16-22-12-18(13-22)15-25(22)14-17-6-2-1-3-7-17/h1-11,18H,12-16H2,(H,24,26)/b11-10+
InChIKeyWJWHDVRJFXFMRC-ZHACJKMWSA-N
MW366.89 g/mol
LogP4.13
Rot. Bonds6

About (E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide

(E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 162654877) has the molecular formula C22H23ClN2O and a molecular weight of 366.89 g/mol. Its IUPAC name is (E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide
PubChem CID162654877
Molecular FormulaC22H23ClN2O
Molecular Weight366.89 g/mol
Exact Mass366.15
IUPAC Name(E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCC12CC(CN1Cc1ccccc1)C2
InChIInChI=1S/C22H23ClN2O/c23-20-9-5-4-8-19(20)10-11-21(26)24-16-22-12-18(13-22)15-25(22)14-17-6-2-1-3-7-17/h1-11,18H,12-16H2,(H,24,26)/b11-10+
InChIKeyWJWHDVRJFXFMRC-ZHACJKMWSA-N
XLogP4.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-(2-chlorophenyl)acrylamide
CID 5333112
(E)-3-(3-chlorophenyl)-N-[2-(dimethylamino)-2-phenylethyl]prop-2-enamide
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(S)-N-(2-chlorobenzyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 44578077
(S)-2-chloro-N-(cyclobutylmethyl)-N-(pyrrolidin-3-yl)benzamide
CID 45269318
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-chloro-4-(trifluoromethyl)benzamide
CID 162648866
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 162652361
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-4-fluorobenzamide
CID 162667817
(R)-1-((R)-1-benzoylpyrrolidine-2-carbonyl)-N-(2-chlorobenzyl)pyrrolidine-2-carboxamide
CID 50944097
Pyrrolidinium, 1,1'-(oxalylbis(iminoethylene))bis(1-(o-chlorobenzyl)-, dichloride
CID 3065711
N-[[(3S,5S)-5-(benzamidomethyl)pyrrolidin-3-yl]methyl]-2-chlorobenzamide
CID 137642455
N-[[(2S,4S)-4-(benzamidomethyl)pyrrolidin-2-yl]methyl]-2-chlorobenzamide
CID 137660143
(E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 162644702

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide (CID 162654877) is (E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide is O=C(/C=C/c1ccccc1Cl)NCC12CC(CN1Cc1ccccc1)C2.
What is the InChIKey of (E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide?
The InChIKey is WJWHDVRJFXFMRC-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H23ClN2O/c23-20-9-5-4-8-19(20)10-11-21(26)24-16-22-12-18(13-22)15-25(22)14-17-6-2-1-3-7-17/h1-11,18H,12-16H2,(H,24,26)/b11-10+.
What are the key properties of (E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide?
(E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 366.89 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 162654877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).