N-(3-aminophenyl)-2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-2-chloro-4,4-dimethyl-3-oxopentanamide

C28H28ClN5O4 — CID 20573971

IUPACN-(3-aminophenyl)-2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-2-chloro-4,4-dimethyl-3-oxopentanamide
SMILESCC(C)(C)C(=O)C(Cl)(C(=O)Nc1cccc(N)c1)n1c(=O)n(Cc2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C28H28ClN5O4/c1-27(2,3)23(35)28(29,24(36)31-21-14-10-13-20(30)17-21)33-25(37)32(18-19-11-6-4-7-12-19)34(26(33)38)22-15-8-5-9-16-22/h4-17H,18,30H2,1-3H3,(H,31,36)
InChIKeyQJGKGOTZXVRQEA-UHFFFAOYSA-N
MW534.02 g/mol
LogP3.58
Rot. Bonds7

About N-(3-aminophenyl)-2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-2-chloro-4,4-dimethyl-3-oxopentanamide

N-(3-aminophenyl)-2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-2-chloro-4,4-dimethyl-3-oxopentanamide (PubChem CID 20573971) has the molecular formula C28H28ClN5O4 and a molecular weight of 534.02 g/mol. Its IUPAC name is N-(3-aminophenyl)-2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-2-chloro-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-2-chloro-4,4-dimethyl-3-oxopentanamide
PubChem CID20573971
Molecular FormulaC28H28ClN5O4
Molecular Weight534.02 g/mol
Exact Mass533.18
IUPAC NameN-(3-aminophenyl)-2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-2-chloro-4,4-dimethyl-3-oxopentanamide
SMILESCC(C)(C)C(=O)C(Cl)(C(=O)Nc1cccc(N)c1)n1c(=O)n(Cc2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C28H28ClN5O4/c1-27(2,3)23(35)28(29,24(36)31-21-14-10-13-20(30)17-21)33-25(37)32(18-19-11-6-4-7-12-19)34(26(33)38)22-15-8-5-9-16-22/h4-17H,18,30H2,1-3H3,(H,31,36)
InChIKeyQJGKGOTZXVRQEA-UHFFFAOYSA-N
XLogP3.58
TPSA121.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.02
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)-4,4-dimethyl-3-oxopentanamide
CID 20553342
N-[3-[(2,7-diaminocarbazol-9-yl)methyl]phenyl]-2,2-dimethylpropanamide;dihydrochloride
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N-(3-aminophenyl)-2-methyl-2-(4-oxo-1-pyridinyl)propanamide
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2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
CID 28759434
2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylpropanamide;dihydrochloride
CID 120596313
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,2-dimethylpropanamide
CID 960947
2-amino-N-[3-(4-methylpiperidin-1-yl)phenyl]-2-phenylpropanamide
CID 120597159
2-amino-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-phenylpropanamide
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hexadecyl 3-[[2-chloro-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
CID 21327612
2-(4-aminophenyl)-N-[3-(hydroxymethyl)phenyl]-2-methylpropanamide
CID 80555200
N-(3-aminophenyl)-4-[(4-oxo-1-pyridinyl)methyl]benzamide
CID 92939420
N-(3-amino-4-methoxyphenyl)-2,2-dimethyl-3-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-2-chloro-4,4-dimethyl-3-oxopentanamide?
The IUPAC name of N-(3-aminophenyl)-2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-2-chloro-4,4-dimethyl-3-oxopentanamide (CID 20573971) is N-(3-aminophenyl)-2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-2-chloro-4,4-dimethyl-3-oxopentanamide.
What is the SMILES notation for N-(3-aminophenyl)-2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-2-chloro-4,4-dimethyl-3-oxopentanamide?
The canonical SMILES for N-(3-aminophenyl)-2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-2-chloro-4,4-dimethyl-3-oxopentanamide is CC(C)(C)C(=O)C(Cl)(C(=O)Nc1cccc(N)c1)n1c(=O)n(Cc2ccccc2)n(-c2ccccc2)c1=O.
What is the InChIKey of N-(3-aminophenyl)-2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-2-chloro-4,4-dimethyl-3-oxopentanamide?
The InChIKey is QJGKGOTZXVRQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O4/c1-27(2,3)23(35)28(29,24(36)31-21-14-10-13-20(30)17-21)33-25(37)32(18-19-11-6-4-7-12-19)34(26(33)38)22-15-8-5-9-16-22/h4-17H,18,30H2,1-3H3,(H,31,36).
What are the key properties of N-(3-aminophenyl)-2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-2-chloro-4,4-dimethyl-3-oxopentanamide?
N-(3-aminophenyl)-2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-2-chloro-4,4-dimethyl-3-oxopentanamide has a molecular weight of 534.02 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-2-(1-benzyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-2-chloro-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 20573971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).