3-[[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]methyl-methylamino]benzoic acid

C28H32Cl2N4O3 — CID 143590077

IUPAC3-[[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]methyl-methylamino]benzoic acid
SMILESCc1cc(OC/C(=C(/N)C(C)C)N(N)c2c(Cl)cccc2Cl)ccc1CN(C)c1cccc(C(=O)O)c1
InChIInChI=1S/C28H32Cl2N4O3/c1-17(2)26(31)25(34(32)27-23(29)9-6-10-24(27)30)16-37-22-12-11-20(18(3)13-22)15-33(4)21-8-5-7-19(14-21)28(35)36/h5-14,17H,15-16,31-32H2,1-4H3,(H,35,36)/b26-25-
InChIKeyPHWOBGSDGALDAP-QPLCGJKRSA-N
MW543.50 g/mol
LogP6.22
Rot. Bonds10

About 3-[[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]methyl-methylamino]benzoic acid

3-[[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]methyl-methylamino]benzoic acid (PubChem CID 143590077) has the molecular formula C28H32Cl2N4O3 and a molecular weight of 543.50 g/mol. Its IUPAC name is 3-[[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]methyl-methylamino]benzoic acid
PubChem CID143590077
Molecular FormulaC28H32Cl2N4O3
Molecular Weight543.50 g/mol
Exact Mass542.19
IUPAC Name3-[[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]methyl-methylamino]benzoic acid
SMILESCc1cc(OC/C(=C(/N)C(C)C)N(N)c2c(Cl)cccc2Cl)ccc1CN(C)c1cccc(C(=O)O)c1
InChIInChI=1S/C28H32Cl2N4O3/c1-17(2)26(31)25(34(32)27-23(29)9-6-10-24(27)30)16-37-22-12-11-20(18(3)13-22)15-33(4)21-8-5-7-19(14-21)28(35)36/h5-14,17H,15-16,31-32H2,1-4H3,(H,35,36)/b26-25-
InChIKeyPHWOBGSDGALDAP-QPLCGJKRSA-N
XLogP6.22
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.50
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4,4,4-trifluorobut-2-enoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid
CID 143590074
3-({4-[3-(2,6-Dichloro-phenyl)-5-isopropyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-benzyl}-methyl-amino)-benzoic acid
CID 57652738
3-[[4-[[3-(2,6-Dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane
CID 68530192
3-[[4-[[3-(2,6-Dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid
CID 68530193
3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-dihydrotriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 129120181
4-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]phenyl]benzamide
CID 143590075
3-[(E)-2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]ethenyl]benzoic acid
CID 143590076
4-[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]benzoic acid
CID 143590078
3-[2-[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-chlorophenyl]cyclopropyl]benzoic acid
CID 144922555
4-Chloro-3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]benzoic acid
CID 17058653
4-Chloro-3-[[4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17058674
4-Chloro-3-[(4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 17059005

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]methyl-methylamino]benzoic acid?
The IUPAC name of 3-[[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]methyl-methylamino]benzoic acid (CID 143590077) is 3-[[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]methyl-methylamino]benzoic acid.
What is the SMILES notation for 3-[[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]methyl-methylamino]benzoic acid?
The canonical SMILES for 3-[[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]methyl-methylamino]benzoic acid is Cc1cc(OC/C(=C(/N)C(C)C)N(N)c2c(Cl)cccc2Cl)ccc1CN(C)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]methyl-methylamino]benzoic acid?
The InChIKey is PHWOBGSDGALDAP-QPLCGJKRSA-N. The full InChI is InChI=1S/C28H32Cl2N4O3/c1-17(2)26(31)25(34(32)27-23(29)9-6-10-24(27)30)16-37-22-12-11-20(18(3)13-22)15-33(4)21-8-5-7-19(14-21)28(35)36/h5-14,17H,15-16,31-32H2,1-4H3,(H,35,36)/b26-25-.
What are the key properties of 3-[[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]methyl-methylamino]benzoic acid?
3-[[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]methyl-methylamino]benzoic acid has a molecular weight of 543.50 g/mol, XLogP of 6.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-4-methylpent-2-enoxy]-2-methylphenyl]methyl-methylamino]benzoic acid is sourced from PubChem (CID 143590077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).