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

C24H29ClN4O6 — CID 91063900

IUPAC2-[4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC(=O)Nc2ccc(CC(=O)O)cc2)CC1OC
InChIInChI=1S/C24H29ClN4O6/c1-34-20-11-18(26)17(25)10-16(20)24(33)28-19-7-8-29(12-21(19)35-2)13-22(30)27-15-5-3-14(4-6-15)9-23(31)32/h3-6,10-11,19,21H,7-9,12-13,26H2,1-2H3,(H,27,30)(H,28,33)(H,31,32)
InChIKeyMXKVBGFGZOREGO-UHFFFAOYSA-N
MW504.97 g/mol
LogP2.02
Rot. Bonds9

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

2-[4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetic acid (PubChem CID 91063900) has the molecular formula C24H29ClN4O6 and a molecular weight of 504.97 g/mol. Its IUPAC name is 2-[4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetic acid
PubChem CID91063900
Molecular FormulaC24H29ClN4O6
Molecular Weight504.97 g/mol
Exact Mass504.18
IUPAC Name2-[4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC(=O)Nc2ccc(CC(=O)O)cc2)CC1OC
InChIInChI=1S/C24H29ClN4O6/c1-34-20-11-18(26)17(25)10-16(20)24(33)28-19-7-8-29(12-21(19)35-2)13-22(30)27-15-5-3-14(4-6-15)9-23(31)32/h3-6,10-11,19,21H,7-9,12-13,26H2,1-2H3,(H,27,30)(H,28,33)(H,31,32)
InChIKeyMXKVBGFGZOREGO-UHFFFAOYSA-N
XLogP2.02
TPSA143.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-chloro-N-[1-[2-(4-hydroxyanilino)-2-oxoethyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 69406086
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
CID 18545998
propan-2-yl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
CID 11249587
2-(dimethylamino)ethyl 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
CID 11168982
[1-hydroxy-2-oxo-2-(piperidin-4-ylamino)ethyl] 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
CID 141227440
ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride
CID 18981915
(1-hydroxy-2-pyridin-2-ylethyl) 4-[[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]benzoate
CID 141227437
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
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
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl pyrrolidine-1-carboxylate
CID 19994885
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide
CID 19994835

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetic acid (CID 91063900) is 2-[4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetic acid is COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC(=O)Nc2ccc(CC(=O)O)cc2)CC1OC.
What is the InChIKey of 2-[4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetic acid?
The InChIKey is MXKVBGFGZOREGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O6/c1-34-20-11-18(26)17(25)10-16(20)24(33)28-19-7-8-29(12-21(19)35-2)13-22(30)27-15-5-3-14(4-6-15)9-23(31)32/h3-6,10-11,19,21H,7-9,12-13,26H2,1-2H3,(H,27,30)(H,28,33)(H,31,32).
What are the key properties of 2-[4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetic acid?
2-[4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetic acid has a molecular weight of 504.97 g/mol, XLogP of 2.02, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetyl]amino]phenyl]acetic acid is sourced from PubChem (CID 91063900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).