tert-butyl N-[4-[3-[ethenyl(methyl)amino]propylamino]butyl]-N-methylcarbamate

C16H33N3O2 — CID 170112382

IUPACtert-butyl N-[4-[3-[ethenyl(methyl)amino]propylamino]butyl]-N-methylcarbamate
SMILESC=CN(C)CCCNCCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H33N3O2/c1-7-18(5)13-10-12-17-11-8-9-14-19(6)15(20)21-16(2,3)4/h7,17H,1,8-14H2,2-6H3
InChIKeyNGCIZYPDOYBHDO-UHFFFAOYSA-N
MW299.46 g/mol
LogP2.69
Rot. Bonds10

About tert-butyl N-[4-[3-[ethenyl(methyl)amino]propylamino]butyl]-N-methylcarbamate

tert-butyl N-[4-[3-[ethenyl(methyl)amino]propylamino]butyl]-N-methylcarbamate (PubChem CID 170112382) has the molecular formula C16H33N3O2 and a molecular weight of 299.46 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[ethenyl(methyl)amino]propylamino]butyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[ethenyl(methyl)amino]propylamino]butyl]-N-methylcarbamate
PubChem CID170112382
Molecular FormulaC16H33N3O2
Molecular Weight299.46 g/mol
Exact Mass299.26
IUPAC Nametert-butyl N-[4-[3-[ethenyl(methyl)amino]propylamino]butyl]-N-methylcarbamate
SMILESC=CN(C)CCCNCCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H33N3O2/c1-7-18(5)13-10-12-17-11-8-9-14-19(6)15(20)21-16(2,3)4/h7,17H,1,8-14H2,2-6H3
InChIKeyNGCIZYPDOYBHDO-UHFFFAOYSA-N
XLogP2.69
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
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-[3-(hexylamino)propyl]-N-methylcarbamate
CID 107242003
tert-butyl N-methyl-N-pent-4-enylcarbamate
CID 20756745
tert-butyl N-methyl-N-[4-(propan-2-ylamino)butyl]carbamate
CID 58244816
tert-butyl N-methyl-N-[3-(propan-2-ylamino)propyl]carbamate
CID 86663469
tert-butyl N-methyl-N-[2-(propylamino)ethyl]carbamate
CID 89066320
tert-butyl N-[3-[(3-methoxy-2-methylpropyl)amino]propyl]-N-methylcarbamate
CID 102672051
tert-butyl N-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]propyl]-N-methylcarbamate
CID 134513496
tert-butyl N-[4-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]butyl]-N-methylcarbamate
CID 87855894
tert-butyl N-(9-bromononyl)-N-methylcarbamate
CID 166638484
tert-butyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 163409952
methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid
CID 107242134

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[ethenyl(methyl)amino]propylamino]butyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[3-[ethenyl(methyl)amino]propylamino]butyl]-N-methylcarbamate (CID 170112382) is tert-butyl N-[4-[3-[ethenyl(methyl)amino]propylamino]butyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[ethenyl(methyl)amino]propylamino]butyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[3-[ethenyl(methyl)amino]propylamino]butyl]-N-methylcarbamate is C=CN(C)CCCNCCCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[3-[ethenyl(methyl)amino]propylamino]butyl]-N-methylcarbamate?
The InChIKey is NGCIZYPDOYBHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2/c1-7-18(5)13-10-12-17-11-8-9-14-19(6)15(20)21-16(2,3)4/h7,17H,1,8-14H2,2-6H3.
What are the key properties of tert-butyl N-[4-[3-[ethenyl(methyl)amino]propylamino]butyl]-N-methylcarbamate?
tert-butyl N-[4-[3-[ethenyl(methyl)amino]propylamino]butyl]-N-methylcarbamate has a molecular weight of 299.46 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[ethenyl(methyl)amino]propylamino]butyl]-N-methylcarbamate is sourced from PubChem (CID 170112382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).