N-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

C17H23N3O2 — CID 156607608

IUPACN-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCCCC(=O)Nc1cccc(NC(=O)N2CC3CCC2C3)c1
InChIInChI=1S/C17H23N3O2/c1-2-4-16(21)18-13-5-3-6-14(10-13)19-17(22)20-11-12-7-8-15(20)9-12/h3,5-6,10,12,15H,2,4,7-9,11H2,1H3,(H,18,21)(H,19,22)
InChIKeyPHHLCVRUEUNUED-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.44
Rot. Bonds4

About N-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

N-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 156607608) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID156607608
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC NameN-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCCCC(=O)Nc1cccc(NC(=O)N2CC3CCC2C3)c1
InChIInChI=1S/C17H23N3O2/c1-2-4-16(21)18-13-5-3-6-14(10-13)19-17(22)20-11-12-7-8-15(20)9-12/h3,5-6,10,12,15H,2,4,7-9,11H2,1H3,(H,18,21)(H,19,22)
InChIKeyPHHLCVRUEUNUED-UHFFFAOYSA-N
XLogP3.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(3-ethylphenyl)-4-oxobutanamide
CID 131901526
N-[3-(butanoylamino)phenyl]-3-hydroxypyrrolidine-1-carboxamide
CID 156609246
(2S)-2-(aminomethyl)-N-[3-(butanoylamino)phenyl]piperidine-1-carboxamide
CID 125164189
N-[3-(butanoylamino)phenyl]cyclopropanecarboxamide
CID 17187554
(1S,4S)-N-(4-bromo-3-methoxyphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 98345787
N-[3-(butanoylamino)phenyl]cyclopentanecarboxamide
CID 47309445
N-[3-(butanoylamino)phenyl]-4,4-difluoropiperidine-1-carboxamide
CID 118768211
(1R,4R)-N-(4-bromo-3-nitrophenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 98342299
3-[2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)phenyl]propanoic acid
CID 107274049
N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 17189167
N-[3-(butanoylamino)phenyl]-4-chlorobutanamide
CID 17187674
(1R,5R)-N-(3-fluorophenyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 70764353

Frequently Asked Questions

What is the IUPAC name of N-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 156607608) is N-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is CCCC(=O)Nc1cccc(NC(=O)N2CC3CCC2C3)c1.
What is the InChIKey of N-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PHHLCVRUEUNUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-2-4-16(21)18-13-5-3-6-14(10-13)19-17(22)20-11-12-7-8-15(20)9-12/h3,5-6,10,12,15H,2,4,7-9,11H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
N-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butanoylamino)phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 156607608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).