tert-butyl 4-[4-(aminomethyl)-3-chlorophenyl]-2-benzamidobenzenecarboperoxoate

C25H25ClN2O4 — CID 174534919

IUPACtert-butyl 4-[4-(aminomethyl)-3-chlorophenyl]-2-benzamidobenzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(-c2ccc(CN)c(Cl)c2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C25H25ClN2O4/c1-25(2,3)32-31-24(30)20-12-11-18(17-9-10-19(15-27)21(26)13-17)14-22(20)28-23(29)16-7-5-4-6-8-16/h4-14H,15,27H2,1-3H3,(H,28,29)
InChIKeyIGCOKMAKWQSANZ-UHFFFAOYSA-N
MW452.94 g/mol
LogP5.60
Rot. Bonds6

About tert-butyl 4-[4-(aminomethyl)-3-chlorophenyl]-2-benzamidobenzenecarboperoxoate

tert-butyl 4-[4-(aminomethyl)-3-chlorophenyl]-2-benzamidobenzenecarboperoxoate (PubChem CID 174534919) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is tert-butyl 4-[4-(aminomethyl)-3-chlorophenyl]-2-benzamidobenzenecarboperoxoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(aminomethyl)-3-chlorophenyl]-2-benzamidobenzenecarboperoxoate
PubChem CID174534919
Molecular FormulaC25H25ClN2O4
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC Nametert-butyl 4-[4-(aminomethyl)-3-chlorophenyl]-2-benzamidobenzenecarboperoxoate
SMILESCC(C)(C)OOC(=O)c1ccc(-c2ccc(CN)c(Cl)c2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C25H25ClN2O4/c1-25(2,3)32-31-24(30)20-12-11-18(17-9-10-19(15-27)21(26)13-17)14-22(20)28-23(29)16-7-5-4-6-8-16/h4-14H,15,27H2,1-3H3,(H,28,29)
InChIKeyIGCOKMAKWQSANZ-UHFFFAOYSA-N
XLogP5.60
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-benzamido-4-(3-chlorophenyl)benzenecarboperoxoate
CID 174535068
tert-butyl 2-benzamido-4-(4-nitrophenyl)benzenecarboperoxoate
CID 174534925
tert-butyl 2-benzamido-4-[(E)-2-(2-hydroxyphenyl)ethenyl]benzenecarboperoxoate
CID 174534950
2-benzamido-4-(4-chloro-3-methoxyphenyl)benzoic acid
CID 174641958
tert-butyl 2-benzamido-4-(3-nitrophenoxy)benzenecarboperoxoate
CID 174535053
2-benzamido-4-(3-chloro-4-fluorophenyl)benzoic acid
CID 67341971
methyl 2-[(3,5-dichlorobenzoyl)amino]-4-phenylbenzoate
CID 146601280
2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 67342853
phenacyl 4-chloro-2-[(4-chlorobenzoyl)amino]benzoate
CID 2725420
tert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid
CID 160517661
N-[2-(aminomethyl)-5-(cyclopropylcarbamoyl)phenyl]-2-chloro-5-phenylbenzamide
CID 174591618
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(aminomethyl)-3-chlorophenyl]-2-benzamidobenzenecarboperoxoate?
The IUPAC name of tert-butyl 4-[4-(aminomethyl)-3-chlorophenyl]-2-benzamidobenzenecarboperoxoate (CID 174534919) is tert-butyl 4-[4-(aminomethyl)-3-chlorophenyl]-2-benzamidobenzenecarboperoxoate.
What is the SMILES notation for tert-butyl 4-[4-(aminomethyl)-3-chlorophenyl]-2-benzamidobenzenecarboperoxoate?
The canonical SMILES for tert-butyl 4-[4-(aminomethyl)-3-chlorophenyl]-2-benzamidobenzenecarboperoxoate is CC(C)(C)OOC(=O)c1ccc(-c2ccc(CN)c(Cl)c2)cc1NC(=O)c1ccccc1.
What is the InChIKey of tert-butyl 4-[4-(aminomethyl)-3-chlorophenyl]-2-benzamidobenzenecarboperoxoate?
The InChIKey is IGCOKMAKWQSANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c1-25(2,3)32-31-24(30)20-12-11-18(17-9-10-19(15-27)21(26)13-17)14-22(20)28-23(29)16-7-5-4-6-8-16/h4-14H,15,27H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl 4-[4-(aminomethyl)-3-chlorophenyl]-2-benzamidobenzenecarboperoxoate?
tert-butyl 4-[4-(aminomethyl)-3-chlorophenyl]-2-benzamidobenzenecarboperoxoate has a molecular weight of 452.94 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(aminomethyl)-3-chlorophenyl]-2-benzamidobenzenecarboperoxoate is sourced from PubChem (CID 174534919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).