1-[[4-[[(2-chloroacetyl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide

C16H22ClN3O2 — CID 154871087

IUPAC1-[[4-[[(2-chloroacetyl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2ccc(CNC(=O)CCl)cc2)CC1
InChIInChI=1S/C16H22ClN3O2/c17-9-15(21)19-10-12-1-3-13(4-2-12)11-20-7-5-14(6-8-20)16(18)22/h1-4,14H,5-11H2,(H2,18,22)(H,19,21)
InChIKeyOTLWMFVRMUHEIX-UHFFFAOYSA-N
MW323.82 g/mol
LogP1.24
Rot. Bonds6

About 1-[[4-[[(2-chloroacetyl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide

1-[[4-[[(2-chloroacetyl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 154871087) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-[[4-[[(2-chloroacetyl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[4-[[(2-chloroacetyl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide
PubChem CID154871087
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name1-[[4-[[(2-chloroacetyl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2ccc(CNC(=O)CCl)cc2)CC1
InChIInChI=1S/C16H22ClN3O2/c17-9-15(21)19-10-12-1-3-13(4-2-12)11-20-7-5-14(6-8-20)16(18)22/h1-4,14H,5-11H2,(H2,18,22)(H,19,21)
InChIKeyOTLWMFVRMUHEIX-UHFFFAOYSA-N
XLogP1.24
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 51.24
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

1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8530947
1-[(4-aminophenyl)methyl]piperidine-4-carboxamide
CID 16788434
1-[(4-bromophenyl)methyl]piperidine-4-carboxamide
CID 783332
sodium 4-[(4-carbamoylpiperidin-1-yl)methyl]phenolate
CID 57448397
1-[2-oxo-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethyl]piperidine-4-carboxylic acid
CID 119907519
1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 45109747
1-[[4-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]phenyl]methyl]piperidine-4-carboxamide
CID 123375850
1-[(3-amino-4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 43169014
3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909265
1-[[4-(4-methoxyphenoxy)phenyl]methyl]piperidine-4-carboxamide
CID 75504045
N-[4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 38046570
4-amino-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]pentanamide
CID 120565344

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[(2-chloroacetyl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[4-[[(2-chloroacetyl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide (CID 154871087) is 1-[[4-[[(2-chloroacetyl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[4-[[(2-chloroacetyl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[4-[[(2-chloroacetyl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide is NC(=O)C1CCN(Cc2ccc(CNC(=O)CCl)cc2)CC1.
What is the InChIKey of 1-[[4-[[(2-chloroacetyl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is OTLWMFVRMUHEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c17-9-15(21)19-10-12-1-3-13(4-2-12)11-20-7-5-14(6-8-20)16(18)22/h1-4,14H,5-11H2,(H2,18,22)(H,19,21).
What are the key properties of 1-[[4-[[(2-chloroacetyl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide?
1-[[4-[[(2-chloroacetyl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 323.82 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[(2-chloroacetyl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 154871087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).