tert-butyl N-[3-[[cyclopropyl(thiophen-2-yl)methyl]amino]propyl]carbamate

C16H26N2O2S — CID 103910636

IUPACtert-butyl N-[3-[[cyclopropyl(thiophen-2-yl)methyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(c1cccs1)C1CC1
InChIInChI=1S/C16H26N2O2S/c1-16(2,3)20-15(19)18-10-5-9-17-14(12-7-8-12)13-6-4-11-21-13/h4,6,11-12,14,17H,5,7-10H2,1-3H3,(H,18,19)
InChIKeyLEZUHCWRIDPYGH-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.70
Rot. Bonds7

About tert-butyl N-[3-[[cyclopropyl(thiophen-2-yl)methyl]amino]propyl]carbamate

tert-butyl N-[3-[[cyclopropyl(thiophen-2-yl)methyl]amino]propyl]carbamate (PubChem CID 103910636) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is tert-butyl N-[3-[[cyclopropyl(thiophen-2-yl)methyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[cyclopropyl(thiophen-2-yl)methyl]amino]propyl]carbamate
PubChem CID103910636
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Nametert-butyl N-[3-[[cyclopropyl(thiophen-2-yl)methyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(c1cccs1)C1CC1
InChIInChI=1S/C16H26N2O2S/c1-16(2,3)20-15(19)18-10-5-9-17-14(12-7-8-12)13-6-4-11-21-13/h4,6,11-12,14,17H,5,7-10H2,1-3H3,(H,18,19)
InChIKeyLEZUHCWRIDPYGH-UHFFFAOYSA-N
XLogP3.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[cyclopropyl(thiophen-2-yl)methyl]amino]carbamate
CID 107237123
tert-butyl N-[1-[[cyclopentyl(thiophen-2-yl)methyl]amino]propan-2-yl]carbamate
CID 107247756
N-[cyclopropyl(thiophen-2-yl)methyl]propan-1-amine
CID 43495964
methyl 2-[[cyclopropyl(thiophen-2-yl)methyl]amino]acetate
CID 60714004
N-[cyclopropyl(thiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 113326887
N-tert-butyl-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]acetamide
CID 113220254
N-[cyclopropyl(thiophen-2-yl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 54982977
tert-butyl N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]carbamate
CID 12071428
N-[(4-tert-butylcyclohexyl)-thiophen-2-ylmethyl]propan-1-amine
CID 63501793
3-[[cyclopropyl(thiophen-2-yl)methyl]amino]-2-methylpropane-1,2-diol
CID 66169808
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887508
tert-butyl N-[3-methyl-2-[(1-thiophen-2-ylethylamino)methyl]butyl]carbamate
CID 107441231

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[cyclopropyl(thiophen-2-yl)methyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[cyclopropyl(thiophen-2-yl)methyl]amino]propyl]carbamate (CID 103910636) is tert-butyl N-[3-[[cyclopropyl(thiophen-2-yl)methyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[cyclopropyl(thiophen-2-yl)methyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[cyclopropyl(thiophen-2-yl)methyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(c1cccs1)C1CC1.
What is the InChIKey of tert-butyl N-[3-[[cyclopropyl(thiophen-2-yl)methyl]amino]propyl]carbamate?
The InChIKey is LEZUHCWRIDPYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-16(2,3)20-15(19)18-10-5-9-17-14(12-7-8-12)13-6-4-11-21-13/h4,6,11-12,14,17H,5,7-10H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[3-[[cyclopropyl(thiophen-2-yl)methyl]amino]propyl]carbamate?
tert-butyl N-[3-[[cyclopropyl(thiophen-2-yl)methyl]amino]propyl]carbamate has a molecular weight of 310.46 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[cyclopropyl(thiophen-2-yl)methyl]amino]propyl]carbamate is sourced from PubChem (CID 103910636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).