2-chloro-4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid

C22H25ClN4O4 — CID 176563083

IUPAC2-chloro-4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid
SMILESCC1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC(c2ccc(C(=O)O)c(Cl)c2)O1
InChIInChI=1S/C22H25ClN4O4/c1-12-10-27(11-20(31-12)13-6-7-14(22(29)30)16(23)8-13)18(21(25)26)9-17(24)15-4-2-3-5-19(15)28/h2-9,12,20,28H,10-11,24-26H2,1H3,(H,29,30)/b17-9-
InChIKeyKHIFTECUSFURCP-MFOYZWKCSA-N
MW444.92 g/mol
LogP2.59
Rot. Bonds5

About 2-chloro-4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid

2-chloro-4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid (PubChem CID 176563083) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-chloro-4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid
PubChem CID176563083
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name2-chloro-4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid
SMILESCC1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC(c2ccc(C(=O)O)c(Cl)c2)O1
InChIInChI=1S/C22H25ClN4O4/c1-12-10-27(11-20(31-12)13-6-7-14(22(29)30)16(23)8-13)18(21(25)26)9-17(24)15-4-2-3-5-19(15)28/h2-9,12,20,28H,10-11,24-26H2,1H3,(H,29,30)/b17-9-
InChIKeyKHIFTECUSFURCP-MFOYZWKCSA-N
XLogP2.59
TPSA148.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic 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

2-[(1Z)-1,4,4-triamino-3-(2-methylmorpholin-4-yl)buta-1,3-dienyl]phenol
CID 170207462
4-[(2S,5S)-5-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid
CID 176562386
ethyl 4-[5-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate
CID 176562704
4-[4-methoxy-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoic acid
CID 176562897
methyl 4-[(2R,6S)-4-benzyl-6-methylmorpholin-2-yl]-2-chlorobenzoate
CID 176561796
(2-chlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 3516702
1-[2-benzyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]ethanone
CID 145145627
2-chloro-4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoic acid
CID 61398630
methyl 4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate
CID 176561873
(4-amino-2-chlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 16775580
[4-[[4-(5-amino-4-methylindol-1-yl)piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-[4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]phenyl]methanone;formamide;methylidenecyclopropane
CID 176561876
(2-methyl-6-phenylmorpholin-4-yl)-phenylmethanone
CID 47914795

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid (CID 176563083) is 2-chloro-4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid is CC1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC(c2ccc(C(=O)O)c(Cl)c2)O1.
What is the InChIKey of 2-chloro-4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid?
The InChIKey is KHIFTECUSFURCP-MFOYZWKCSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-12-10-27(11-20(31-12)13-6-7-14(22(29)30)16(23)8-13)18(21(25)26)9-17(24)15-4-2-3-5-19(15)28/h2-9,12,20,28H,10-11,24-26H2,1H3,(H,29,30)/b17-9-.
What are the key properties of 2-chloro-4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid?
2-chloro-4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid has a molecular weight of 444.92 g/mol, XLogP of 2.59, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[6-methyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]morpholin-2-yl]benzoic acid is sourced from PubChem (CID 176563083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).