N-[(3R,4S)-1-[(2,3-dimethylimidazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide

C18H30N4O — CID 72862382

IUPACN-[(3R,4S)-1-[(2,3-dimethylimidazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide
SMILESCCC[C@H]1CN(Cc2cnc(C)n2C)C[C@@H]1NC(=O)C1CCC1
InChIInChI=1S/C18H30N4O/c1-4-6-15-10-22(11-16-9-19-13(2)21(16)3)12-17(15)20-18(23)14-7-5-8-14/h9,14-15,17H,4-8,10-12H2,1-3H3,(H,20,23)/t15-,17-/m0/s1
InChIKeyBUQABOCTOTVXHI-RDJZCZTQSA-N
MW318.46 g/mol
LogP2.25
Rot. Bonds6

About N-[(3R,4S)-1-[(2,3-dimethylimidazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide

N-[(3R,4S)-1-[(2,3-dimethylimidazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide (PubChem CID 72862382) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(2,3-dimethylimidazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(2,3-dimethylimidazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide
PubChem CID72862382
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC NameN-[(3R,4S)-1-[(2,3-dimethylimidazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide
SMILESCCC[C@H]1CN(Cc2cnc(C)n2C)C[C@@H]1NC(=O)C1CCC1
InChIInChI=1S/C18H30N4O/c1-4-6-15-10-22(11-16-9-19-13(2)21(16)3)12-17(15)20-18(23)14-7-5-8-14/h9,14-15,17H,4-8,10-12H2,1-3H3,(H,20,23)/t15-,17-/m0/s1
InChIKeyBUQABOCTOTVXHI-RDJZCZTQSA-N
XLogP2.25
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 72846373
CID 72846373
CID 72838211
CID 72838211
CID 72882319
CID 72882319
CID 72933218
CID 72933218
CID 72935029
CID 72935029
CID 97382111
CID 97382111
CID 97382117
CID 97382117
CID 97467200
CID 97467200
CID 97467210
CID 97467210
CID 97467211
CID 97467211
CID 118743379
CID 118743379
CID 91923969
CID 91923969

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(2,3-dimethylimidazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(3R,4S)-1-[(2,3-dimethylimidazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide (CID 72862382) is N-[(3R,4S)-1-[(2,3-dimethylimidazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(3R,4S)-1-[(2,3-dimethylimidazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(3R,4S)-1-[(2,3-dimethylimidazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide is CCC[C@H]1CN(Cc2cnc(C)n2C)C[C@@H]1NC(=O)C1CCC1.
What is the InChIKey of N-[(3R,4S)-1-[(2,3-dimethylimidazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide?
The InChIKey is BUQABOCTOTVXHI-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H30N4O/c1-4-6-15-10-22(11-16-9-19-13(2)21(16)3)12-17(15)20-18(23)14-7-5-8-14/h9,14-15,17H,4-8,10-12H2,1-3H3,(H,20,23)/t15-,17-/m0/s1.
What are the key properties of N-[(3R,4S)-1-[(2,3-dimethylimidazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide?
N-[(3R,4S)-1-[(2,3-dimethylimidazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide has a molecular weight of 318.46 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(2,3-dimethylimidazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 72862382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).