[4-(2-aminoanilino)-2-chlorophenyl]-[2-methyl-5-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methanone

C29H30ClN5O3 — CID 11785901

IUPAC[4-(2-aminoanilino)-2-chlorophenyl]-[2-methyl-5-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methanone
SMILESCc1ccc(-c2cn(CCOC3CCCCO3)nn2)cc1C(=O)c1ccc(Nc2ccccc2N)cc1Cl
InChIInChI=1S/C29H30ClN5O3/c1-19-9-10-20(27-18-35(34-33-27)13-15-38-28-8-4-5-14-37-28)16-23(19)29(36)22-12-11-21(17-24(22)30)32-26-7-3-2-6-25(26)31/h2-3,6-7,9-12,16-18,28,32H,4-5,8,13-15,31H2,1H3
InChIKeyBIFMZZUPJUPFPK-UHFFFAOYSA-N
MW532.04 g/mol
LogP6.01
Rot. Bonds9

About [4-(2-aminoanilino)-2-chlorophenyl]-[2-methyl-5-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methanone

[4-(2-aminoanilino)-2-chlorophenyl]-[2-methyl-5-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methanone (PubChem CID 11785901) has the molecular formula C29H30ClN5O3 and a molecular weight of 532.04 g/mol. Its IUPAC name is [4-(2-aminoanilino)-2-chlorophenyl]-[2-methyl-5-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-(2-aminoanilino)-2-chlorophenyl]-[2-methyl-5-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methanone
PubChem CID11785901
Molecular FormulaC29H30ClN5O3
Molecular Weight532.04 g/mol
Exact Mass531.20
IUPAC Name[4-(2-aminoanilino)-2-chlorophenyl]-[2-methyl-5-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methanone
SMILESCc1ccc(-c2cn(CCOC3CCCCO3)nn2)cc1C(=O)c1ccc(Nc2ccccc2N)cc1Cl
InChIInChI=1S/C29H30ClN5O3/c1-19-9-10-20(27-18-35(34-33-27)13-15-38-28-8-4-5-14-37-28)16-23(19)29(36)22-12-11-21(17-24(22)30)32-26-7-3-2-6-25(26)31/h2-3,6-7,9-12,16-18,28,32H,4-5,8,13-15,31H2,1H3
InChIKeyBIFMZZUPJUPFPK-UHFFFAOYSA-N
XLogP6.01
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.04
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]triazol-1-yl]acetic acid
CID 11496723
[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-[2-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]methanone
CID 58677507
N-[[4-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methyl]propan-2-amine
CID 153349678
[4-(2-aminoanilino)-2-chlorophenyl]-[2-methyl-5-(2-trimethylsilylethynyl)phenyl]methanone
CID 67314508
ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate
CID 10178711
2-methyl-N-[[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 66191878
2-methyl-N-phenyl-5-[1-(2-piperidin-4-ylethyl)triazol-4-yl]benzamide
CID 166398596
5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
CID 166296610
[4-(2-aminoanilino)-2-chlorophenyl]-[2-(trifluoromethyl)phenyl]methanone
CID 15895830
ethyl 3-(4-cyanophenyl)-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate
CID 58610218
4-(diethoxymethyl)-1-[2-(oxan-2-yloxy)ethyl]triazole
CID 66215547
1-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]propan-1-ol
CID 113482722

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoanilino)-2-chlorophenyl]-[2-methyl-5-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methanone?
The IUPAC name of [4-(2-aminoanilino)-2-chlorophenyl]-[2-methyl-5-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methanone (CID 11785901) is [4-(2-aminoanilino)-2-chlorophenyl]-[2-methyl-5-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methanone.
What is the SMILES notation for [4-(2-aminoanilino)-2-chlorophenyl]-[2-methyl-5-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methanone?
The canonical SMILES for [4-(2-aminoanilino)-2-chlorophenyl]-[2-methyl-5-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methanone is Cc1ccc(-c2cn(CCOC3CCCCO3)nn2)cc1C(=O)c1ccc(Nc2ccccc2N)cc1Cl.
What is the InChIKey of [4-(2-aminoanilino)-2-chlorophenyl]-[2-methyl-5-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methanone?
The InChIKey is BIFMZZUPJUPFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O3/c1-19-9-10-20(27-18-35(34-33-27)13-15-38-28-8-4-5-14-37-28)16-23(19)29(36)22-12-11-21(17-24(22)30)32-26-7-3-2-6-25(26)31/h2-3,6-7,9-12,16-18,28,32H,4-5,8,13-15,31H2,1H3.
What are the key properties of [4-(2-aminoanilino)-2-chlorophenyl]-[2-methyl-5-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methanone?
[4-(2-aminoanilino)-2-chlorophenyl]-[2-methyl-5-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methanone has a molecular weight of 532.04 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoanilino)-2-chlorophenyl]-[2-methyl-5-[1-[2-(oxan-2-yloxy)ethyl]triazol-4-yl]phenyl]methanone is sourced from PubChem (CID 11785901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).