tert-butyl N-[[2-(2-but-3-enoxyethylamino)cyclohexyl]methyl]carbamate

C18H34N2O3 — CID 103949463

IUPACtert-butyl N-[[2-(2-but-3-enoxyethylamino)cyclohexyl]methyl]carbamate
SMILESC=CCCOCCNC1CCCCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O3/c1-5-6-12-22-13-11-19-16-10-8-7-9-15(16)14-20-17(21)23-18(2,3)4/h5,15-16,19H,1,6-14H2,2-4H3,(H,20,21)
InChIKeyNMPZDKCLRJJSOW-UHFFFAOYSA-N
MW326.48 g/mol
LogP3.25
Rot. Bonds9

About tert-butyl N-[[2-(2-but-3-enoxyethylamino)cyclohexyl]methyl]carbamate

tert-butyl N-[[2-(2-but-3-enoxyethylamino)cyclohexyl]methyl]carbamate (PubChem CID 103949463) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is tert-butyl N-[[2-(2-but-3-enoxyethylamino)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(2-but-3-enoxyethylamino)cyclohexyl]methyl]carbamate
PubChem CID103949463
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Nametert-butyl N-[[2-(2-but-3-enoxyethylamino)cyclohexyl]methyl]carbamate
SMILESC=CCCOCCNC1CCCCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O3/c1-5-6-12-22-13-11-19-16-10-8-7-9-15(16)14-20-17(21)23-18(2,3)4/h5,15-16,19H,1,6-14H2,2-4H3,(H,20,21)
InChIKeyNMPZDKCLRJJSOW-UHFFFAOYSA-N
XLogP3.25
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[2-(2-but-3-enoxyethylamino)cyclohexyl]methyl]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-[[2-(1-methoxypropan-2-ylamino)cyclohexyl]methyl]carbamate
CID 65840081
tert-butyl N-[[2-(2-ethoxyethylamino)cyclohexyl]methyl]carbamate
CID 65841091
tert-butyl N-[[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cyclohexyl]methyl]carbamate
CID 102613522
tert-butyl N-[[2-(2-butoxyethylamino)cyclohexyl]methyl]carbamate
CID 103695446
tert-butyl N-[[2-(1-ethoxypropan-2-ylamino)cyclohexyl]methyl]carbamate
CID 103695468
tert-butyl N-[[2-(1-methoxybutan-2-ylamino)cyclohexyl]methyl]carbamate
CID 103695518
tert-butyl N-[[2-[(1-methoxy-3-methylbutan-2-yl)amino]cyclohexyl]methyl]carbamate
CID 103695529
tert-butyl N-[[2-(3-methoxybutan-2-ylamino)cyclohexyl]methyl]carbamate
CID 103786230
Tert-butyl 3-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate
CID 103854585
tert-butyl N-[[2-[2-(2-methylpropoxy)ethylamino]cyclohexyl]methyl]carbamate
CID 103947740
tert-butyl N-[[2-(2-ethoxypropylamino)cyclohexyl]methyl]carbamate
CID 103948515
tert-butyl N-[[2-[(2-methoxy-2-methylpropyl)amino]cyclohexyl]methyl]carbamate
CID 103948781

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(2-but-3-enoxyethylamino)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(2-but-3-enoxyethylamino)cyclohexyl]methyl]carbamate (CID 103949463) is tert-butyl N-[[2-(2-but-3-enoxyethylamino)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(2-but-3-enoxyethylamino)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(2-but-3-enoxyethylamino)cyclohexyl]methyl]carbamate is C=CCCOCCNC1CCCCC1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-(2-but-3-enoxyethylamino)cyclohexyl]methyl]carbamate?
The InChIKey is NMPZDKCLRJJSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-5-6-12-22-13-11-19-16-10-8-7-9-15(16)14-20-17(21)23-18(2,3)4/h5,15-16,19H,1,6-14H2,2-4H3,(H,20,21).
What are the key properties of tert-butyl N-[[2-(2-but-3-enoxyethylamino)cyclohexyl]methyl]carbamate?
tert-butyl N-[[2-(2-but-3-enoxyethylamino)cyclohexyl]methyl]carbamate has a molecular weight of 326.48 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(2-but-3-enoxyethylamino)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 103949463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).