tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate

C21H28N4O3 — CID 60528038

IUPACtert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCc1cccc(C(=O)NCCCN(Cc2cccnc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H28N4O3/c1-16-8-5-10-18(24-16)19(26)23-12-7-13-25(20(27)28-21(2,3)4)15-17-9-6-11-22-14-17/h5-6,8-11,14H,7,12-13,15H2,1-4H3,(H,23,26)
InChIKeyIAJRDEGJBMRWTA-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.34
Rot. Bonds7

About tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate

tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 60528038) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
PubChem CID60528038
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nametert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCc1cccc(C(=O)NCCCN(Cc2cccnc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C21H28N4O3/c1-16-8-5-10-18(24-16)19(26)23-12-7-13-25(20(27)28-21(2,3)4)15-17-9-6-11-22-14-17/h5-6,8-11,14H,7,12-13,15H2,1-4H3,(H,23,26)
InChIKeyIAJRDEGJBMRWTA-UHFFFAOYSA-N
XLogP3.34
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)-N-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propyl]carbamate
CID 55993050
tert-butyl N-[3-[(2-methylcyclopropanecarbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 47061357
tert-butyl N-[3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55813939
tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 110975621
tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 111151844
tert-butyl N-(pyridin-3-ylmethyl)-N-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]carbamate
CID 47050197
tert-butyl N-[3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 52660341
tert-butyl N-[3-[(5-chloro-1H-indole-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 60528039
tert-butyl N-[3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55886059
tert-butyl N-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55884737
tert-butyl N-[3-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate
CID 55912589
tert-butyl N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)carbamate
CID 63788521

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate (CID 60528038) is tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate is Cc1cccc(C(=O)NCCCN(Cc2cccnc2)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is IAJRDEGJBMRWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-16-8-5-10-18(24-16)19(26)23-12-7-13-25(20(27)28-21(2,3)4)15-17-9-6-11-22-14-17/h5-6,8-11,14H,7,12-13,15H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate?
tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 384.48 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 60528038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).