N-[2-[(2R)-1-benzyl-4-(2-chloroacetyl)piperazin-2-yl]ethyl]formamide

C16H22ClN3O2 — CID 162379363

IUPACN-[2-[(2R)-1-benzyl-4-(2-chloroacetyl)piperazin-2-yl]ethyl]formamide
SMILESO=CNCC[C@@H]1CN(C(=O)CCl)CCN1Cc1ccccc1
InChIInChI=1S/C16H22ClN3O2/c17-10-16(22)20-9-8-19(11-14-4-2-1-3-5-14)15(12-20)6-7-18-13-21/h1-5,13,15H,6-12H2,(H,18,21)/t15-/m1/s1
InChIKeyWICFERCKKDCANN-OAHLLOKOSA-N
MW323.82 g/mol
LogP1.07
Rot. Bonds7

About N-[2-[(2R)-1-benzyl-4-(2-chloroacetyl)piperazin-2-yl]ethyl]formamide

N-[2-[(2R)-1-benzyl-4-(2-chloroacetyl)piperazin-2-yl]ethyl]formamide (PubChem CID 162379363) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is N-[2-[(2R)-1-benzyl-4-(2-chloroacetyl)piperazin-2-yl]ethyl]formamide.

Molecular Properties

Compound NameN-[2-[(2R)-1-benzyl-4-(2-chloroacetyl)piperazin-2-yl]ethyl]formamide
PubChem CID162379363
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC NameN-[2-[(2R)-1-benzyl-4-(2-chloroacetyl)piperazin-2-yl]ethyl]formamide
SMILESO=CNCC[C@@H]1CN(C(=O)CCl)CCN1Cc1ccccc1
InChIInChI=1S/C16H22ClN3O2/c17-10-16(22)20-9-8-19(11-14-4-2-1-3-5-14)15(12-20)6-7-18-13-21/h1-5,13,15H,6-12H2,(H,18,21)/t15-/m1/s1
InChIKeyWICFERCKKDCANN-OAHLLOKOSA-N
XLogP1.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-benzyl-3-ethylpiperazine-1-carbonyl)amino]propanoic acid
CID 122017912
2-[(2S)-1-benzylazetidin-2-yl]acetic acid
CID 118703240
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
4-[[(4-benzyl-3-propylpiperazine-1-carbonyl)amino]methyl]benzoic acid
CID 122020879
1-benzyl-3-formylimidazolidine-2-carboxylic acid
CID 175398932
1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone
CID 59813959
1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone
CID 166404042
tert-butyl 4-benzyl-3-(3-hydroxypropyl)piperazine-1-carboxylate
CID 23247137
4-benzylpiperazine-1,3-dicarboxylic acid
CID 142773332
ethyl 4-benzyl-3-(3-methoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 15212604
N-[2-(4-benzyl-3-ethylpiperazin-1-yl)-2-oxoethyl]-5-bromofuran-2-carboxamide
CID 86791126
2-[(2R)-1-benzyl-4-phenylpiperazin-2-yl]acetic acid
CID 164560835

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-1-benzyl-4-(2-chloroacetyl)piperazin-2-yl]ethyl]formamide?
The IUPAC name of N-[2-[(2R)-1-benzyl-4-(2-chloroacetyl)piperazin-2-yl]ethyl]formamide (CID 162379363) is N-[2-[(2R)-1-benzyl-4-(2-chloroacetyl)piperazin-2-yl]ethyl]formamide.
What is the SMILES notation for N-[2-[(2R)-1-benzyl-4-(2-chloroacetyl)piperazin-2-yl]ethyl]formamide?
The canonical SMILES for N-[2-[(2R)-1-benzyl-4-(2-chloroacetyl)piperazin-2-yl]ethyl]formamide is O=CNCC[C@@H]1CN(C(=O)CCl)CCN1Cc1ccccc1.
What is the InChIKey of N-[2-[(2R)-1-benzyl-4-(2-chloroacetyl)piperazin-2-yl]ethyl]formamide?
The InChIKey is WICFERCKKDCANN-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c17-10-16(22)20-9-8-19(11-14-4-2-1-3-5-14)15(12-20)6-7-18-13-21/h1-5,13,15H,6-12H2,(H,18,21)/t15-/m1/s1.
What are the key properties of N-[2-[(2R)-1-benzyl-4-(2-chloroacetyl)piperazin-2-yl]ethyl]formamide?
N-[2-[(2R)-1-benzyl-4-(2-chloroacetyl)piperazin-2-yl]ethyl]formamide has a molecular weight of 323.82 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-1-benzyl-4-(2-chloroacetyl)piperazin-2-yl]ethyl]formamide is sourced from PubChem (CID 162379363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).