tert-butyl N-[1-[benzyl(methyl)amino]-5-methyl-3-oxohex-5-en-2-yl]carbamate

C20H30N2O3 — CID 165462741

IUPACtert-butyl N-[1-[benzyl(methyl)amino]-5-methyl-3-oxohex-5-en-2-yl]carbamate
SMILESC=C(C)CC(=O)C(CN(C)Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O3/c1-15(2)12-18(23)17(21-19(24)25-20(3,4)5)14-22(6)13-16-10-8-7-9-11-16/h7-11,17H,1,12-14H2,2-6H3,(H,21,24)
InChIKeyQCVZKTVPCFBCAU-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.55
Rot. Bonds8

About tert-butyl N-[1-[benzyl(methyl)amino]-5-methyl-3-oxohex-5-en-2-yl]carbamate

tert-butyl N-[1-[benzyl(methyl)amino]-5-methyl-3-oxohex-5-en-2-yl]carbamate (PubChem CID 165462741) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl N-[1-[benzyl(methyl)amino]-5-methyl-3-oxohex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[benzyl(methyl)amino]-5-methyl-3-oxohex-5-en-2-yl]carbamate
PubChem CID165462741
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl N-[1-[benzyl(methyl)amino]-5-methyl-3-oxohex-5-en-2-yl]carbamate
SMILESC=C(C)CC(=O)C(CN(C)Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O3/c1-15(2)12-18(23)17(21-19(24)25-20(3,4)5)14-22(6)13-16-10-8-7-9-11-16/h7-11,17H,1,12-14H2,2-6H3,(H,21,24)
InChIKeyQCVZKTVPCFBCAU-UHFFFAOYSA-N
XLogP3.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[benzyl(methyl)amino]-5-methyl-3-oxohex-5-en-2-yl]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-[3-[benzyl(methyl)amino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 66724319
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
2-[benzyl-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexyl]amino]acetic acid
CID 163245957
tert-butyl N-[2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate;hydrochloride
CID 53439137
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate
CID 121345421
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
tert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate
CID 175047776
tert-butyl N-[(2S)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 11753771

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[benzyl(methyl)amino]-5-methyl-3-oxohex-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[benzyl(methyl)amino]-5-methyl-3-oxohex-5-en-2-yl]carbamate (CID 165462741) is tert-butyl N-[1-[benzyl(methyl)amino]-5-methyl-3-oxohex-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[benzyl(methyl)amino]-5-methyl-3-oxohex-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[benzyl(methyl)amino]-5-methyl-3-oxohex-5-en-2-yl]carbamate is C=C(C)CC(=O)C(CN(C)Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[benzyl(methyl)amino]-5-methyl-3-oxohex-5-en-2-yl]carbamate?
The InChIKey is QCVZKTVPCFBCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15(2)12-18(23)17(21-19(24)25-20(3,4)5)14-22(6)13-16-10-8-7-9-11-16/h7-11,17H,1,12-14H2,2-6H3,(H,21,24).
What are the key properties of tert-butyl N-[1-[benzyl(methyl)amino]-5-methyl-3-oxohex-5-en-2-yl]carbamate?
tert-butyl N-[1-[benzyl(methyl)amino]-5-methyl-3-oxohex-5-en-2-yl]carbamate has a molecular weight of 346.47 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[benzyl(methyl)amino]-5-methyl-3-oxohex-5-en-2-yl]carbamate is sourced from PubChem (CID 165462741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).