tert-butyl N-[(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]amino]-2,4-dimethylpentyl]carbamate

C20H32ClN3O3 — CID 97013429

IUPACtert-butyl N-[(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]amino]-2,4-dimethylpentyl]carbamate
SMILESCC(C)C[C@@](C)(CNC(=O)OC(C)(C)C)NCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C20H32ClN3O3/c1-14(2)11-20(6,13-22-18(26)27-19(3,4)5)23-12-17(25)24-16-10-8-7-9-15(16)21/h7-10,14,23H,11-13H2,1-6H3,(H,22,26)(H,24,25)/t20-/m0/s1
InChIKeyVZHLPQWLNRSDLB-FQEVSTJZSA-N
MW397.95 g/mol
LogP4.20
Rot. Bonds8

About tert-butyl N-[(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]amino]-2,4-dimethylpentyl]carbamate

tert-butyl N-[(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]amino]-2,4-dimethylpentyl]carbamate (PubChem CID 97013429) has the molecular formula C20H32ClN3O3 and a molecular weight of 397.95 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]amino]-2,4-dimethylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]amino]-2,4-dimethylpentyl]carbamate
PubChem CID97013429
Molecular FormulaC20H32ClN3O3
Molecular Weight397.95 g/mol
Exact Mass397.21
IUPAC Nametert-butyl N-[(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]amino]-2,4-dimethylpentyl]carbamate
SMILESCC(C)C[C@@](C)(CNC(=O)OC(C)(C)C)NCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C20H32ClN3O3/c1-14(2)11-20(6,13-22-18(26)27-19(3,4)5)23-12-17(25)24-16-10-8-7-9-15(16)21/h7-10,14,23H,11-13H2,1-6H3,(H,22,26)(H,24,25)/t20-/m0/s1
InChIKeyVZHLPQWLNRSDLB-FQEVSTJZSA-N
XLogP4.20
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]amino]-2,4-dimethylpentyl]carbamate with MolForge

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Related Compounds

N-(2-chlorophenyl)-2-[[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]acetamide
CID 4880320
Clodacaine
CID 58616
Acetanilide, 2'-chloro-2-(2-(diethylamino)ethyl)methylamino-, dihydrochloride
CID 53767
N-(4-Acetylamino-2-chloro-phenyl)-2-(3-methyl-piperidin-1-yl)-acetamide
CID 655561
N1-(4-chloro-3-fluorophenyl)-N2-(2-(diethylamino)-4-methylpentyl)oxalamide
CID 46199762
2-(Butylamino)-N-(2-chlorophenyl)ethanimidic acid--hydrogen chloride (1/1)
CID 53765
N-(2-Chlorophenyl)-2-(diethylamino)ethanimidic acid--hydrogen chloride (1/1)
CID 53771
Acetanilide, 2'-chloro-2-((2-(diethylamino)ethyl)ethylamino)-, dihydrochloride
CID 58615
Acetanilide, 2'-chloro-2-((2-(dimethylamino)ethyl)ethylamino)-, dihydrochloride
CID 58619
Acetanilide, o-chloro-2-(methyl(2-(dimethylamino)ethyl)amino)-, dihydrochloride
CID 58624
2-(tert-butylamino)-N-(2-chloro-4-fluorophenyl)acetamide
CID 2441572
N1-(3-chloro-4-fluorophenyl)-N2-isopentyloxalamide
CID 7585019

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]amino]-2,4-dimethylpentyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]amino]-2,4-dimethylpentyl]carbamate (CID 97013429) is tert-butyl N-[(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]amino]-2,4-dimethylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]amino]-2,4-dimethylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]amino]-2,4-dimethylpentyl]carbamate is CC(C)C[C@@](C)(CNC(=O)OC(C)(C)C)NCC(=O)Nc1ccccc1Cl.
What is the InChIKey of tert-butyl N-[(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]amino]-2,4-dimethylpentyl]carbamate?
The InChIKey is VZHLPQWLNRSDLB-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H32ClN3O3/c1-14(2)11-20(6,13-22-18(26)27-19(3,4)5)23-12-17(25)24-16-10-8-7-9-15(16)21/h7-10,14,23H,11-13H2,1-6H3,(H,22,26)(H,24,25)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]amino]-2,4-dimethylpentyl]carbamate?
tert-butyl N-[(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]amino]-2,4-dimethylpentyl]carbamate has a molecular weight of 397.95 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]amino]-2,4-dimethylpentyl]carbamate is sourced from PubChem (CID 97013429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).