1-methyl-4-(methylamino)piperidine-4-carbonyl chloride;1-methyl-4-(methylamino)piperidine-4-carboxylic acid

C16H31ClN4O3 — CID 157250484

IUPAC1-methyl-4-(methylamino)piperidine-4-carbonyl chloride;1-methyl-4-(methylamino)piperidine-4-carboxylic acid
SMILESCNC1(C(=O)Cl)CCN(C)CC1.CNC1(C(=O)O)CCN(C)CC1
InChIInChI=1S/C8H15ClN2O.C8H16N2O2/c1-10-8(7(9)12)3-5-11(2)6-4-8;1-9-8(7(11)12)3-5-10(2)6-4-8/h10H,3-6H2,1-2H3;9H,3-6H2,1-2H3,(H,11,12)
InChIKeyAWGYCHFZLWNRJP-UHFFFAOYSA-N
MW362.90 g/mol
LogP0.19
Rot. Bonds4

About 1-methyl-4-(methylamino)piperidine-4-carbonyl chloride;1-methyl-4-(methylamino)piperidine-4-carboxylic acid

1-methyl-4-(methylamino)piperidine-4-carbonyl chloride;1-methyl-4-(methylamino)piperidine-4-carboxylic acid (PubChem CID 157250484) has the molecular formula C16H31ClN4O3 and a molecular weight of 362.90 g/mol. Its IUPAC name is 1-methyl-4-(methylamino)piperidine-4-carbonyl chloride;1-methyl-4-(methylamino)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(methylamino)piperidine-4-carbonyl chloride;1-methyl-4-(methylamino)piperidine-4-carboxylic acid
PubChem CID157250484
Molecular FormulaC16H31ClN4O3
Molecular Weight362.90 g/mol
Exact Mass362.21
IUPAC Name1-methyl-4-(methylamino)piperidine-4-carbonyl chloride;1-methyl-4-(methylamino)piperidine-4-carboxylic acid
SMILESCNC1(C(=O)Cl)CCN(C)CC1.CNC1(C(=O)O)CCN(C)CC1
InChIInChI=1S/C8H15ClN2O.C8H16N2O2/c1-10-8(7(9)12)3-5-11(2)6-4-8;1-9-8(7(11)12)3-5-10(2)6-4-8/h10H,3-6H2,1-2H3;9H,3-6H2,1-2H3,(H,11,12)
InChIKeyAWGYCHFZLWNRJP-UHFFFAOYSA-N
XLogP0.19
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-methyl-4-(methylamino)piperidin-4-yl]ethanone
CID 121279965
1-(methylamino)cyclobutane-1-carbonyl chloride
CID 139476856
N,1-dimethyl-4-(methylamino)piperidine-4-carboxamide;ethane
CID 143439859
1-ethyl-4-(methylamino)piperidine-4-carboxylic acid
CID 43753645
[1-methyl-4-(methylamino)piperidin-4-yl]-piperazin-1-ylmethanone
CID 82511413
4-(cyclopropylamino)-1-methylazepane-4-carboxylic acid
CID 65075425
1-[3-(dimethylamino)propyl]-4-(methylamino)piperidine-4-carboxylic acid
CID 117011947
4-(cyclopentylamino)-1-methylazepane-4-carboxylic acid
CID 65075216
1-ethyl-4-(methylamino)azepane-4-carboxylic acid
CID 65075798
2-[1-methyl-4-(methylamino)piperidin-4-yl]acetic acid
CID 65236604
ethane;4-hydroxy-1-methylpiperidine-4-carboxylic acid
CID 166471402
4-(3-ethoxypropylamino)-1-methylpiperidine-4-carboxylic acid
CID 71564984

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(methylamino)piperidine-4-carbonyl chloride;1-methyl-4-(methylamino)piperidine-4-carboxylic acid?
The IUPAC name of 1-methyl-4-(methylamino)piperidine-4-carbonyl chloride;1-methyl-4-(methylamino)piperidine-4-carboxylic acid (CID 157250484) is 1-methyl-4-(methylamino)piperidine-4-carbonyl chloride;1-methyl-4-(methylamino)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(methylamino)piperidine-4-carbonyl chloride;1-methyl-4-(methylamino)piperidine-4-carboxylic acid?
The canonical SMILES for 1-methyl-4-(methylamino)piperidine-4-carbonyl chloride;1-methyl-4-(methylamino)piperidine-4-carboxylic acid is CNC1(C(=O)Cl)CCN(C)CC1.CNC1(C(=O)O)CCN(C)CC1.
What is the InChIKey of 1-methyl-4-(methylamino)piperidine-4-carbonyl chloride;1-methyl-4-(methylamino)piperidine-4-carboxylic acid?
The InChIKey is AWGYCHFZLWNRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClN2O.C8H16N2O2/c1-10-8(7(9)12)3-5-11(2)6-4-8;1-9-8(7(11)12)3-5-10(2)6-4-8/h10H,3-6H2,1-2H3;9H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 1-methyl-4-(methylamino)piperidine-4-carbonyl chloride;1-methyl-4-(methylamino)piperidine-4-carboxylic acid?
1-methyl-4-(methylamino)piperidine-4-carbonyl chloride;1-methyl-4-(methylamino)piperidine-4-carboxylic acid has a molecular weight of 362.90 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(methylamino)piperidine-4-carbonyl chloride;1-methyl-4-(methylamino)piperidine-4-carboxylic acid is sourced from PubChem (CID 157250484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).