4-(2-amino-2-oxoethyl)-N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]benzamide

C15H18ClN3O3 — CID 170709624

IUPAC4-(2-amino-2-oxoethyl)-N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]benzamide
SMILESNC(=O)Cc1ccc(C(=O)NCC2CN(C(=O)CCl)C2)cc1
InChIInChI=1S/C15H18ClN3O3/c16-6-14(21)19-8-11(9-19)7-18-15(22)12-3-1-10(2-4-12)5-13(17)20/h1-4,11H,5-9H2,(H2,17,20)(H,18,22)
InChIKeyHXLFBJQXPGBGMD-UHFFFAOYSA-N
MW323.78 g/mol
LogP0.14
Rot. Bonds6

About 4-(2-amino-2-oxoethyl)-N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]benzamide

4-(2-amino-2-oxoethyl)-N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]benzamide (PubChem CID 170709624) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethyl)-N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(2-amino-2-oxoethyl)-N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]benzamide
PubChem CID170709624
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name4-(2-amino-2-oxoethyl)-N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]benzamide
SMILESNC(=O)Cc1ccc(C(=O)NCC2CN(C(=O)CCl)C2)cc1
InChIInChI=1S/C15H18ClN3O3/c16-6-14(21)19-8-11(9-19)7-18-15(22)12-3-1-10(2-4-12)5-13(17)20/h1-4,11H,5-9H2,(H2,17,20)(H,18,22)
InChIKeyHXLFBJQXPGBGMD-UHFFFAOYSA-N
XLogP0.14
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]-4-[2-(dimethylamino)ethoxy]benzamide
CID 170709516
4-carbamothioyl-N-(cyclopropylmethyl)benzamide
CID 24690503
ethyl [4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930171
2-(4-carbamothioylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 63612862
2-(4-carbamothioylphenyl)-N-[(3-methylcyclopentyl)methyl]acetamide
CID 107413395
3-[[(4-aminobenzoyl)amino]methyl]piperidine-1-carboxylic acid
CID 68520586
4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020331
molecular hydrogen;N-[(1-prop-2-enoylazetidin-3-yl)methyl]benzamide
CID 171506747
2-chloro-1-[3-[(3,4-difluorophenyl)methyl]azetidin-1-yl]ethanone
CID 166404020
4-(aminomethyl)-N-(thian-4-ylmethyl)benzamide
CID 113264057
N-[[1-(1-aminocyclopentanecarbonyl)piperidin-3-yl]methyl]benzamide
CID 119313487
1-(3-aminoazetidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 63753631

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethyl)-N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]benzamide?
The IUPAC name of 4-(2-amino-2-oxoethyl)-N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]benzamide (CID 170709624) is 4-(2-amino-2-oxoethyl)-N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-(2-amino-2-oxoethyl)-N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]benzamide?
The canonical SMILES for 4-(2-amino-2-oxoethyl)-N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]benzamide is NC(=O)Cc1ccc(C(=O)NCC2CN(C(=O)CCl)C2)cc1.
What is the InChIKey of 4-(2-amino-2-oxoethyl)-N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]benzamide?
The InChIKey is HXLFBJQXPGBGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3/c16-6-14(21)19-8-11(9-19)7-18-15(22)12-3-1-10(2-4-12)5-13(17)20/h1-4,11H,5-9H2,(H2,17,20)(H,18,22).
What are the key properties of 4-(2-amino-2-oxoethyl)-N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]benzamide?
4-(2-amino-2-oxoethyl)-N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]benzamide has a molecular weight of 323.78 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-oxoethyl)-N-[[1-(2-chloroacetyl)azetidin-3-yl]methyl]benzamide is sourced from PubChem (CID 170709624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).