N-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-4-cyano-N-methylpyridine-2-carboxamide

C18H25N3O2 — CID 124877468

IUPACN-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-4-cyano-N-methylpyridine-2-carboxamide
SMILESCCCCO[C@@H]1C[C@H](N(C)C(=O)c2cc(C#N)ccn2)C1(C)C
InChIInChI=1S/C18H25N3O2/c1-5-6-9-23-16-11-15(18(16,2)3)21(4)17(22)14-10-13(12-19)7-8-20-14/h7-8,10,15-16H,5-6,9,11H2,1-4H3/t15-,16+/m0/s1
InChIKeyNRTBKZTZIRZBFJ-JKSUJKDBSA-N
MW315.42 g/mol
LogP3.01
Rot. Bonds6

About N-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-4-cyano-N-methylpyridine-2-carboxamide

N-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-4-cyano-N-methylpyridine-2-carboxamide (PubChem CID 124877468) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is N-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-4-cyano-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-4-cyano-N-methylpyridine-2-carboxamide
PubChem CID124877468
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC NameN-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-4-cyano-N-methylpyridine-2-carboxamide
SMILESCCCCO[C@@H]1C[C@H](N(C)C(=O)c2cc(C#N)ccn2)C1(C)C
InChIInChI=1S/C18H25N3O2/c1-5-6-9-23-16-11-15(18(16,2)3)21(4)17(22)14-10-13(12-19)7-8-20-14/h7-8,10,15-16H,5-6,9,11H2,1-4H3/t15-,16+/m0/s1
InChIKeyNRTBKZTZIRZBFJ-JKSUJKDBSA-N
XLogP3.01
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-4-cyano-N-methylpyridine-2-carboxamide?
The IUPAC name of N-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-4-cyano-N-methylpyridine-2-carboxamide (CID 124877468) is N-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-4-cyano-N-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-4-cyano-N-methylpyridine-2-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-4-cyano-N-methylpyridine-2-carboxamide is CCCCO[C@@H]1C[C@H](N(C)C(=O)c2cc(C#N)ccn2)C1(C)C.
What is the InChIKey of N-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-4-cyano-N-methylpyridine-2-carboxamide?
The InChIKey is NRTBKZTZIRZBFJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-5-6-9-23-16-11-15(18(16,2)3)21(4)17(22)14-10-13(12-19)7-8-20-14/h7-8,10,15-16H,5-6,9,11H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of N-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-4-cyano-N-methylpyridine-2-carboxamide?
N-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-4-cyano-N-methylpyridine-2-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-4-cyano-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 124877468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).