4-[amino-(5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidine-1-carboxylic acid

C15H20ClN3O5 — CID 19992347

IUPAC4-[amino-(5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidine-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(=O)N(N)C1CCN(C(=O)O)CC1OC
InChIInChI=1S/C15H20ClN3O5/c1-23-12-4-3-9(16)7-10(12)14(20)19(17)11-5-6-18(15(21)22)8-13(11)24-2/h3-4,7,11,13H,5-6,8,17H2,1-2H3,(H,21,22)
InChIKeyXTQNCSWCLBEHLQ-UHFFFAOYSA-N
MW357.79 g/mol
LogP1.43
Rot. Bonds4

About 4-[amino-(5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidine-1-carboxylic acid

4-[amino-(5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidine-1-carboxylic acid (PubChem CID 19992347) has the molecular formula C15H20ClN3O5 and a molecular weight of 357.79 g/mol. Its IUPAC name is 4-[amino-(5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[amino-(5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidine-1-carboxylic acid
PubChem CID19992347
Molecular FormulaC15H20ClN3O5
Molecular Weight357.79 g/mol
Exact Mass357.11
IUPAC Name4-[amino-(5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidine-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(=O)N(N)C1CCN(C(=O)O)CC1OC
InChIInChI=1S/C15H20ClN3O5/c1-23-12-4-3-9(16)7-10(12)14(20)19(17)11-5-6-18(15(21)22)8-13(11)24-2/h3-4,7,11,13H,5-6,8,17H2,1-2H3,(H,21,22)
InChIKeyXTQNCSWCLBEHLQ-UHFFFAOYSA-N
XLogP1.43
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
(5-chloro-2-methoxyphenyl)-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
CID 91783571
(3-aminoazetidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone
CID 65244224
1-(5-chloro-2-methoxybenzoyl)-N-cyclopropyl-N-methylpiperidine-4-carboxamide
CID 55627034
5-chloro-N-[2-(dimethylamino)ethyl]-2-methoxy-N-(oxan-4-yl)benzamide
CID 90607046
(5-chloro-2-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 2904490
(3-aminopiperidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 119380845
(5-chloro-2-methoxyphenyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 129373829
5-chloro-N-[(2-hydroxycyclohexyl)methyl]-2-methoxy-N-methylbenzamide
CID 110003382
[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80677434
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carbonitrile
CID 49064321

Frequently Asked Questions

What is the IUPAC name of 4-[amino-(5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[amino-(5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidine-1-carboxylic acid (CID 19992347) is 4-[amino-(5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[amino-(5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[amino-(5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidine-1-carboxylic acid is COc1ccc(Cl)cc1C(=O)N(N)C1CCN(C(=O)O)CC1OC.
What is the InChIKey of 4-[amino-(5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidine-1-carboxylic acid?
The InChIKey is XTQNCSWCLBEHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O5/c1-23-12-4-3-9(16)7-10(12)14(20)19(17)11-5-6-18(15(21)22)8-13(11)24-2/h3-4,7,11,13H,5-6,8,17H2,1-2H3,(H,21,22).
What are the key properties of 4-[amino-(5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidine-1-carboxylic acid?
4-[amino-(5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidine-1-carboxylic acid has a molecular weight of 357.79 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-(5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidine-1-carboxylic acid is sourced from PubChem (CID 19992347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).