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

C16H22ClN3O5 — CID 18545998

IUPAC2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC(=O)O)CC1OC
InChIInChI=1S/C16H22ClN3O5/c1-24-13-6-11(18)10(17)5-9(13)16(23)19-12-3-4-20(8-15(21)22)7-14(12)25-2/h5-6,12,14H,3-4,7-8,18H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyIMSPRMSINRRSAA-UHFFFAOYSA-N
MW371.82 g/mol
LogP0.83
Rot. Bonds6

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

2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid (PubChem CID 18545998) has the molecular formula C16H22ClN3O5 and a molecular weight of 371.82 g/mol. Its IUPAC name is 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
PubChem CID18545998
Molecular FormulaC16H22ClN3O5
Molecular Weight371.82 g/mol
Exact Mass371.12
IUPAC Name2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC(=O)O)CC1OC
InChIInChI=1S/C16H22ClN3O5/c1-24-13-6-11(18)10(17)5-9(13)16(23)19-12-3-4-20(8-15(21)22)7-14(12)25-2/h5-6,12,14H,3-4,7-8,18H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyIMSPRMSINRRSAA-UHFFFAOYSA-N
XLogP0.83
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride
CID 18981915
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
CID 70048632
2-[4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetic acid
CID 91063900
4-amino-5-chloro-N-[1-[2-(4-hydroxyanilino)-2-oxoethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 69406086
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide
CID 19994835
4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid
CID 70047365
8-[4-[6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoylamino]piperidin-1-yl]octanoic acid
CID 157040521
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(3-oxo-3-piperidin-1-ylpropyl)piperidin-4-yl]benzamide
CID 19994844
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
ethyl N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]carbamate
CID 19994858

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid (CID 18545998) is 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid is COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC(=O)O)CC1OC.
What is the InChIKey of 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid?
The InChIKey is IMSPRMSINRRSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O5/c1-24-13-6-11(18)10(17)5-9(13)16(23)19-12-3-4-20(8-15(21)22)7-14(12)25-2/h5-6,12,14H,3-4,7-8,18H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid?
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid has a molecular weight of 371.82 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid is sourced from PubChem (CID 18545998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).