tert-butyl N-[2-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate

C26H32N4O4 — CID 18016170

IUPACtert-butyl N-[2-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCc1ccc(C(C(=O)Nc2ccccc2C)N(CC#N)C(=O)CNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C26H32N4O4/c1-17-11-12-20(15-19(17)3)23(24(32)29-21-10-8-7-9-18(21)2)30(14-13-27)22(31)16-28-25(33)34-26(4,5)6/h7-12,15,23H,14,16H2,1-6H3,(H,28,33)(H,29,32)
InChIKeyNORVRHVNCGINHR-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.17
Rot. Bonds7

About tert-butyl N-[2-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18016170) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is tert-butyl N-[2-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID18016170
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Nametert-butyl N-[2-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCc1ccc(C(C(=O)Nc2ccccc2C)N(CC#N)C(=O)CNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C26H32N4O4/c1-17-11-12-20(15-19(17)3)23(24(32)29-21-10-8-7-9-18(21)2)30(14-13-27)22(31)16-28-25(33)34-26(4,5)6/h7-12,15,23H,14,16H2,1-6H3,(H,28,33)(H,29,32)
InChIKeyNORVRHVNCGINHR-UHFFFAOYSA-N
XLogP4.17
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[cyanomethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18015945
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-[ethyl-[1-(4-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18015645
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-[[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-[[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-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18015973
tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18016170) is tert-butyl N-[2-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is Cc1ccc(C(C(=O)Nc2ccccc2C)N(CC#N)C(=O)CNC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl N-[2-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is NORVRHVNCGINHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-17-11-12-20(15-19(17)3)23(24(32)29-21-10-8-7-9-18(21)2)30(14-13-27)22(31)16-28-25(33)34-26(4,5)6/h7-12,15,23H,14,16H2,1-6H3,(H,28,33)(H,29,32).
What are the key properties of tert-butyl N-[2-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[cyanomethyl-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 464.57 g/mol, XLogP of 4.17, 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-[1-(3,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).