tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate

C18H29N3O3 — CID 108864351

IUPACtert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate
SMILESCC(C)N(Cc1ccccc1)C(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O3/c1-14(2)21(13-15-9-7-6-8-10-15)16(22)19-11-12-20-17(23)24-18(3,4)5/h6-10,14H,11-13H2,1-5H3,(H,19,22)(H,20,23)
InChIKeyJHLFIRQXKHINQZ-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.13
Rot. Bonds6

About tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate (PubChem CID 108864351) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate
PubChem CID108864351
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nametert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate
SMILESCC(C)N(Cc1ccccc1)C(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O3/c1-14(2)21(13-15-9-7-6-8-10-15)16(22)19-11-12-20-17(23)24-18(3,4)5/h6-10,14H,11-13H2,1-5H3,(H,19,22)(H,20,23)
InChIKeyJHLFIRQXKHINQZ-UHFFFAOYSA-N
XLogP3.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
1-benzyl-3-ethyl-1-propan-2-ylurea
CID 108890429
4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid
CID 80537936
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
2-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 61266533
benzyl-[(2S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamic acid
CID 67188552
tert-butyl N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111719598
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
1-benzyl-3-[2-(4-bromophenyl)ethyl]-1-propan-2-ylurea
CID 108902247
1-benzyl-3-[2-(2-methoxyphenoxy)ethyl]-1-propan-2-ylurea
CID 112971419
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974315

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate (CID 108864351) is tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate is CC(C)N(Cc1ccccc1)C(=O)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate?
The InChIKey is JHLFIRQXKHINQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-14(2)21(13-15-9-7-6-8-10-15)16(22)19-11-12-20-17(23)24-18(3,4)5/h6-10,14H,11-13H2,1-5H3,(H,19,22)(H,20,23).
What are the key properties of tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate has a molecular weight of 335.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate is sourced from PubChem (CID 108864351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).