[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]phosphonic acid

C14H21ClN3O6P — CID 58600249

IUPAC[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]phosphonic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(P(=O)(O)O)CC1OC
InChIInChI=1S/C14H21ClN3O6P/c1-23-12-6-10(16)9(15)5-8(12)14(19)17-11-3-4-18(25(20,21)22)7-13(11)24-2/h5-6,11,13H,3-4,7,16H2,1-2H3,(H,17,19)(H2,20,21,22)
InChIKeyGKIMUHFBQBYGKY-UHFFFAOYSA-N
MW393.76 g/mol
LogP0.84
Rot. Bonds5

About [4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]phosphonic acid

[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]phosphonic acid (PubChem CID 58600249) has the molecular formula C14H21ClN3O6P and a molecular weight of 393.76 g/mol. Its IUPAC name is [4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]phosphonic acid.

Molecular Properties

Compound Name[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]phosphonic acid
PubChem CID58600249
Molecular FormulaC14H21ClN3O6P
Molecular Weight393.76 g/mol
Exact Mass393.09
IUPAC Name[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]phosphonic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(P(=O)(O)O)CC1OC
InChIInChI=1S/C14H21ClN3O6P/c1-23-12-6-10(16)9(15)5-8(12)14(19)17-11-3-4-18(25(20,21)22)7-13(11)24-2/h5-6,11,13H,3-4,7,16H2,1-2H3,(H,17,19)(H2,20,21,22)
InChIKeyGKIMUHFBQBYGKY-UHFFFAOYSA-N
XLogP0.84
TPSA134.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.76
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-butan-2-yloxyphosphinic acid
CID 66624096
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
CID 18545998
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride
CID 18981915
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
CID 70048632
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide
CID 19994835
ethyl N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]carbamate
CID 19994858
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl pyrrolidine-1-carboxylate
CID 19994885
4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl N-methylcarbamate
CID 172761446
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(3-oxo-3-piperidin-1-ylpropyl)piperidin-4-yl]benzamide
CID 19994844
N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide
CID 19994851
4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid
CID 70047365

Frequently Asked Questions

What is the IUPAC name of [4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]phosphonic acid?
The IUPAC name of [4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]phosphonic acid (CID 58600249) is [4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]phosphonic acid.
What is the SMILES notation for [4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]phosphonic acid?
The canonical SMILES for [4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]phosphonic acid is COc1cc(N)c(Cl)cc1C(=O)NC1CCN(P(=O)(O)O)CC1OC.
What is the InChIKey of [4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]phosphonic acid?
The InChIKey is GKIMUHFBQBYGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN3O6P/c1-23-12-6-10(16)9(15)5-8(12)14(19)17-11-3-4-18(25(20,21)22)7-13(11)24-2/h5-6,11,13H,3-4,7,16H2,1-2H3,(H,17,19)(H2,20,21,22).
What are the key properties of [4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]phosphonic acid?
[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]phosphonic acid has a molecular weight of 393.76 g/mol, XLogP of 0.84, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]phosphonic acid is sourced from PubChem (CID 58600249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).