tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate

C21H31N3O4 — CID 108918249

IUPACtert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)/C=C/C(=O)NCc1ccccc1NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O4/c1-20(2,3)12-11-17(25)22-13-15-9-7-8-10-16(15)24-18(26)14-23-19(27)28-21(4,5)6/h7-12H,13-14H2,1-6H3,(H,22,25)(H,23,27)(H,24,26)/b12-11+
InChIKeyWYTIMFGVELUWCT-VAWYXSNFSA-N
MW389.50 g/mol
LogP3.37
Rot. Bonds6

About tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate (PubChem CID 108918249) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
PubChem CID108918249
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nametert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)/C=C/C(=O)NCc1ccccc1NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O4/c1-20(2,3)12-11-17(25)22-13-15-9-7-8-10-16(15)24-18(26)14-23-19(27)28-21(4,5)6/h7-12H,13-14H2,1-6H3,(H,22,25)(H,23,27)(H,24,26)/b12-11+
InChIKeyWYTIMFGVELUWCT-VAWYXSNFSA-N
XLogP3.37
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-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

Prilocaine
CID 4906
1,2,3,5-Tetrahydro-benzo(e)(1,4)diazepine-4-carboxylic acid tert-butyl ester
CID 2771826
2-(Diethylamino)-N-(2-methylphenyl)acetamide
CID 18570
Acetamide, N,N-dimethyl-2-(o-toluidino)-
CID 59815
tert-butyl N-[(2-aminophenyl)methyl]carbamate
CID 4409487
Boc-3-amino-1,2,3,4-tetrahydroquinoline
CID 4460996
Quatacaine
CID 65685
2(1H)-Pyridinone, 3-(((2-aminophenyl)methyl)amino)-5-ethyl-6-methyl-
CID 454360
N-(2-ethylphenyl)-2-({[(2-ethylphenyl)carbamoyl]methyl}amino)acetamide
CID 2115083
(2Z)-2-(acetylamino)-N-(2-methylphenyl)-3-phenylprop-2-enamide
CID 5752381
tert-butyl (R)-1-((R)-1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-1-oxo-3-phenylpropan-2-ylcarbamate
CID 23642326
tert-butyl (R)-1-((R)-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylamino)-1-oxo-3-phenylpropan-2-ylcarbamate
CID 24874915

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate (CID 108918249) is tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate is CC(C)(C)/C=C/C(=O)NCc1ccccc1NC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is WYTIMFGVELUWCT-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-20(2,3)12-11-17(25)22-13-15-9-7-8-10-16(15)24-18(26)14-23-19(27)28-21(4,5)6/h7-12H,13-14H2,1-6H3,(H,22,25)(H,23,27)(H,24,26)/b12-11+.
What are the key properties of tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 389.50 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108918249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).