methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methylamino]-2-propyldiaziridine-1-carboxylate

C24H31N3O4 — CID 57246599

IUPACmethyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methylamino]-2-propyldiaziridine-1-carboxylate
SMILESCCCN1C(NCc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)N1C(=O)OC
InChIInChI=1S/C24H31N3O4/c1-6-15-26-22(27(26)23(29)30-5)25-16-17-11-13-18(14-12-17)19-9-7-8-10-20(19)21(28)31-24(2,3)4/h7-14,22,25H,6,15-16H2,1-5H3
InChIKeyBKINPJJKBVYKEM-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.39
Rot. Bonds7

About methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methylamino]-2-propyldiaziridine-1-carboxylate

methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methylamino]-2-propyldiaziridine-1-carboxylate (PubChem CID 57246599) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methylamino]-2-propyldiaziridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methylamino]-2-propyldiaziridine-1-carboxylate
PubChem CID57246599
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Namemethyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methylamino]-2-propyldiaziridine-1-carboxylate
SMILESCCCN1C(NCc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)N1C(=O)OC
InChIInChI=1S/C24H31N3O4/c1-6-15-26-22(27(26)23(29)30-5)25-16-17-11-13-18(14-12-17)19-9-7-8-10-20(19)21(28)31-24(2,3)4/h7-14,22,25H,6,15-16H2,1-5H3
InChIKeyBKINPJJKBVYKEM-UHFFFAOYSA-N
XLogP4.39
TPSA70.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate
CID 66813812
methyl 2-[4-[(2-fluoroanilino)methyl]phenyl]benzoate
CID 134537275
tert-butyl 2-(4-pentan-3-ylphenyl)benzoate
CID 57014037
methyl 2-butyl-5-(hydroxymethyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-4H-imidazole-5-carboxylate
CID 70050048
tert-butyl 2-[4-[[3-(3-methoxycarbonylphenyl)propylamino]methyl]phenyl]benzoate;ethane
CID 144925537
tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate
CID 57006418
tert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate
CID 10023303
tert-butyl 2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]benzoate
CID 15069223
1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid
CID 70051902
tert-butyl 2-[4-[(2-formyl-5-methyl-2-propyl-1H-imidazol-3-yl)methyl]phenyl]benzoate
CID 19815392
tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 150987455
tert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate
CID 59830925

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methylamino]-2-propyldiaziridine-1-carboxylate?
The IUPAC name of methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methylamino]-2-propyldiaziridine-1-carboxylate (CID 57246599) is methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methylamino]-2-propyldiaziridine-1-carboxylate.
What is the SMILES notation for methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methylamino]-2-propyldiaziridine-1-carboxylate?
The canonical SMILES for methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methylamino]-2-propyldiaziridine-1-carboxylate is CCCN1C(NCc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)N1C(=O)OC.
What is the InChIKey of methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methylamino]-2-propyldiaziridine-1-carboxylate?
The InChIKey is BKINPJJKBVYKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-6-15-26-22(27(26)23(29)30-5)25-16-17-11-13-18(14-12-17)19-9-7-8-10-20(19)21(28)31-24(2,3)4/h7-14,22,25H,6,15-16H2,1-5H3.
What are the key properties of methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methylamino]-2-propyldiaziridine-1-carboxylate?
methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methylamino]-2-propyldiaziridine-1-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methylamino]-2-propyldiaziridine-1-carboxylate is sourced from PubChem (CID 57246599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).