tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate

C16H25N3O3 — CID 86907873

IUPACtert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate
SMILESCN(Cc1cccnc1)C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)18-10-6-8-14(20)19(4)12-13-7-5-9-17-11-13/h5,7,9,11H,6,8,10,12H2,1-4H3,(H,18,21)
InChIKeyBUXISYDGDNBJEW-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.34
Rot. Bonds6

About tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate

tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate (PubChem CID 86907873) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate
PubChem CID86907873
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate
SMILESCN(Cc1cccnc1)C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)18-10-6-8-14(20)19(4)12-13-7-5-9-17-11-13/h5,7,9,11H,6,8,10,12H2,1-4H3,(H,18,21)
InChIKeyBUXISYDGDNBJEW-UHFFFAOYSA-N
XLogP2.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]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-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate
CID 51217490
4-methoxy-N-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 87010748
tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate
CID 178019449
2-chloro-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 19420340
2-(tert-butylamino)-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 78986887
methyl 3-[methyl(pyridin-3-ylmethyl)amino]-3-oxopropanoate
CID 115174424
3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea
CID 78786414
N-methyl-3-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 110724694
tert-butyl N-[3-[methyl-[(4-phenylphenyl)methyl]amino]-3-oxopropyl]carbamate
CID 46588215
tert-butyl N-[4-[methyl([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate
CID 60613145
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]carbamate
CID 47050197
N-methyl-2-(methylamino)-N-(pyridin-3-ylmethyl)acetamide
CID 43563676

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate (CID 86907873) is tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate is CN(Cc1cccnc1)C(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate?
The InChIKey is BUXISYDGDNBJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)18-10-6-8-14(20)19(4)12-13-7-5-9-17-11-13/h5,7,9,11H,6,8,10,12H2,1-4H3,(H,18,21).
What are the key properties of tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate has a molecular weight of 307.39 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 86907873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).