tert-butyl N-[2-[cyanomethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate

C24H28N4O4 — CID 18015945

IUPACtert-butyl N-[2-[cyanomethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
SMILESCc1ccccc1NC(=O)C(c1ccccc1)N(CC#N)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C24H28N4O4/c1-17-10-8-9-13-19(17)27-22(30)21(18-11-6-5-7-12-18)28(15-14-25)20(29)16-26-23(31)32-24(2,3)4/h5-13,21H,15-16H2,1-4H3,(H,26,31)(H,27,30)
InChIKeyVHXODHNBDXHAIR-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.55
Rot. Bonds7

About tert-butyl N-[2-[cyanomethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[cyanomethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18015945) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is tert-butyl N-[2-[cyanomethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[cyanomethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
PubChem CID18015945
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Nametert-butyl N-[2-[cyanomethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
SMILESCc1ccccc1NC(=O)C(c1ccccc1)N(CC#N)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C24H28N4O4/c1-17-10-8-9-13-19(17)27-22(30)21(18-11-6-5-7-12-18)28(15-14-25)20(29)16-26-23(31)32-24(2,3)4/h5-13,21H,15-16H2,1-4H3,(H,26,31)(H,27,30)
InChIKeyVHXODHNBDXHAIR-UHFFFAOYSA-N
XLogP3.55
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[cyanomethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18016170
tert-butyl N-[2-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18015375
tert-butyl N-[2-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18016083
tert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019935
tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015255
methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18016012
tert-butyl N-[2-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015987
tert-butyl N-[2-[ethyl-[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18015645
tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020565
tert-butyl N-[2-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017415
tert-butyl N-[2-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018450
tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18015973

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[cyanomethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[cyanomethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate (CID 18015945) is tert-butyl N-[2-[cyanomethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[cyanomethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[cyanomethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate is Cc1ccccc1NC(=O)C(c1ccccc1)N(CC#N)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[cyanomethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is VHXODHNBDXHAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-17-10-8-9-13-19(17)27-22(30)21(18-11-6-5-7-12-18)28(15-14-25)20(29)16-26-23(31)32-24(2,3)4/h5-13,21H,15-16H2,1-4H3,(H,26,31)(H,27,30).
What are the key properties of tert-butyl N-[2-[cyanomethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[cyanomethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 436.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[cyanomethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18015945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).