tert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate

C14H21N5O2 — CID 114517926

IUPACtert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nccc(C#N)c1N
InChIInChI=1S/C14H21N5O2/c1-14(2,3)21-13(20)19-7-4-6-17-12-11(16)10(9-15)5-8-18-12/h5,8H,4,6-7,16H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyMDDOGMFPTVKIFJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.86
Rot. Bonds5

About tert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate

tert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate (PubChem CID 114517926) has the molecular formula C14H21N5O2 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate
PubChem CID114517926
Molecular FormulaC14H21N5O2
Molecular Weight291.35 g/mol
Exact Mass291.17
IUPAC Nametert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nccc(C#N)c1N
InChIInChI=1S/C14H21N5O2/c1-14(2,3)21-13(20)19-7-4-6-17-12-11(16)10(9-15)5-8-18-12/h5,8H,4,6-7,16H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyMDDOGMFPTVKIFJ-UHFFFAOYSA-N
XLogP1.86
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(3-cyano-2-pyridinyl)amino]propyl]carbamate
CID 115611765
tert-butyl N-[3-[(5-amino-3-cyano-2-pyridinyl)amino]propyl]carbamate
CID 114517940
3-amino-2-(3-fluoropropylamino)pyridine-4-carbonitrile
CID 130503947
3-amino-2-(propylamino)pyridine-4-carbonitrile
CID 82817034
3-amino-2-[4-(dimethylamino)butylamino]pyridine-4-carbonitrile
CID 82817310
2-[(3-amino-4-cyano-2-pyridinyl)amino]acetic acid
CID 82817313
tert-butyl N-[3-(4-bromo-2-cyanoanilino)propyl]carbamate
CID 82694802
tert-butyl N-[3-[(3-methoxy-2-pyridinyl)amino]propyl]carbamate
CID 114518163
tert-butyl N-[3-[(5-amino-6-propoxypyrimidin-4-yl)amino]propyl]carbamate
CID 104932840
tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate
CID 107280373
3-amino-2-[2-(4-methoxyphenyl)ethylamino]pyridine-4-carbonitrile
CID 82816871
tert-butyl N-[3-[(4-methyl-3-oxopyrazin-2-yl)amino]propyl]carbamate
CID 115657447

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate (CID 114517926) is tert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1nccc(C#N)c1N.
What is the InChIKey of tert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate?
The InChIKey is MDDOGMFPTVKIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-14(2,3)21-13(20)19-7-4-6-17-12-11(16)10(9-15)5-8-18-12/h5,8H,4,6-7,16H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of tert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate?
tert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate has a molecular weight of 291.35 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate is sourced from PubChem (CID 114517926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).