3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid

C21H29ClN4O4 — CID 90460456

IUPAC3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid
SMILESCOc1cc(Cl)c(C2(C)CC2)cc1NCC(=O)N1CCN(C2CN(C(=O)O)C2)CC1
InChIInChI=1S/C21H29ClN4O4/c1-21(3-4-21)15-9-17(18(30-2)10-16(15)22)23-11-19(27)25-7-5-24(6-8-25)14-12-26(13-14)20(28)29/h9-10,14,23H,3-8,11-13H2,1-2H3,(H,28,29)
InChIKeyFAIPKOLMFAAOAZ-UHFFFAOYSA-N
MW436.94 g/mol
LogP2.32
Rot. Bonds6

About 3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid

3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid (PubChem CID 90460456) has the molecular formula C21H29ClN4O4 and a molecular weight of 436.94 g/mol. Its IUPAC name is 3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid
PubChem CID90460456
Molecular FormulaC21H29ClN4O4
Molecular Weight436.94 g/mol
Exact Mass436.19
IUPAC Name3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid
SMILESCOc1cc(Cl)c(C2(C)CC2)cc1NCC(=O)N1CCN(C2CN(C(=O)O)C2)CC1
InChIInChI=1S/C21H29ClN4O4/c1-21(3-4-21)15-9-17(18(30-2)10-16(15)22)23-11-19(27)25-7-5-24(6-8-25)14-12-26(13-14)20(28)29/h9-10,14,23H,3-8,11-13H2,1-2H3,(H,28,29)
InChIKeyFAIPKOLMFAAOAZ-UHFFFAOYSA-N
XLogP2.32
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279165
tert-butyl 3-[4-[2-[4-chloro-2-methoxy-5-[(1-methylcyclopropyl)methyl]anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylate
CID 144720257
1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279951
1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 71819730
tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 123875989
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]-3-imidazo[4,5-b]pyrazin-3-ylsulfonylpiperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 164925205
1-[3-[4-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279885
1-[3-[4-[2-[4,5-dichloro-2-(2,2,2-trifluoroethylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 135341122
2-(4-chloro-2-methoxy-5-methylanilino)-1-(2-methylmorpholin-4-yl)ethanone
CID 51111589
1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 123186870
2-(4-chloro-2-methoxy-5-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 39964978
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-(4-chloro-2-hydroxy-5-iodoanilino)acetyl]piperazin-1-yl]prop-2-en-1-one;1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one;1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one;2-(4-chloro-5-iodo-2-methoxyanilino)-1-[4-(ethenylsulfonylmethyl)piperidin-1-yl]ethanone
CID 157364387

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid (CID 90460456) is 3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid is COc1cc(Cl)c(C2(C)CC2)cc1NCC(=O)N1CCN(C2CN(C(=O)O)C2)CC1.
What is the InChIKey of 3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid?
The InChIKey is FAIPKOLMFAAOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O4/c1-21(3-4-21)15-9-17(18(30-2)10-16(15)22)23-11-19(27)25-7-5-24(6-8-25)14-12-26(13-14)20(28)29/h9-10,14,23H,3-8,11-13H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid?
3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid has a molecular weight of 436.94 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid is sourced from PubChem (CID 90460456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).