tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate

C14H21N3O3 — CID 18510355

IUPACtert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1ccncc1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)17-8-4-7-16-12(18)11-5-9-15-10-6-11/h5-6,9-10H,4,7-8H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyKDCGRCBTZLETRI-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.73
Rot. Bonds5

About tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate

tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate (PubChem CID 18510355) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate
PubChem CID18510355
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1ccncc1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)17-8-4-7-16-12(18)11-5-9-15-10-6-11/h5-6,9-10H,4,7-8H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyKDCGRCBTZLETRI-UHFFFAOYSA-N
XLogP1.73
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]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-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate
CID 140808849
tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921611
N-butylpyridine-4-carboxamide
CID 5030535
tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921542
N-pentylpyridine-4-carboxamide
CID 2307296
N-(3,3-dimethylbutyl)pyridine-4-carboxamide
CID 68891384
tert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886993
N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]pyridine-4-carboxamide
CID 108934864
N-hexylpyridine-4-carboxamide
CID 3423732
tert-butyl N-[3-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate (CID 18510355) is tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)c1ccncc1.
What is the InChIKey of tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate?
The InChIKey is KDCGRCBTZLETRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)17-8-4-7-16-12(18)11-5-9-15-10-6-11/h5-6,9-10H,4,7-8H2,1-3H3,(H,16,18)(H,17,19).
What are the key properties of tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate?
tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate is sourced from PubChem (CID 18510355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).