trans-(1R,2R)-2-methyl-N-[3-oxo-3-[(5-phenyl-1H-imidazol-2-yl)methylamino]propyl]cyclopropane-1-carboxamide

C18H22N4O2 — CID 94391582

IUPACtrans-(1R,2R)-2-methyl-N-[3-oxo-3-[(5-phenyl-1H-imidazol-2-yl)methylamino]propyl]cyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)NCCC(=O)NCc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C18H22N4O2/c1-12-9-14(12)18(24)19-8-7-17(23)21-11-16-20-10-15(22-16)13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,19,24)(H,20,22)(H,21,23)/t12-,14-/m1/s1
InChIKeyKIJPDQLTWGARFY-TZMCWYRMSA-N
MW326.40 g/mol
LogP1.86
Rot. Bonds7

About trans-(1R,2R)-2-methyl-N-[3-oxo-3-[(5-phenyl-1H-imidazol-2-yl)methylamino]propyl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-methyl-N-[3-oxo-3-[(5-phenyl-1H-imidazol-2-yl)methylamino]propyl]cyclopropane-1-carboxamide (PubChem CID 94391582) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is trans-(1R,2R)-2-methyl-N-[3-oxo-3-[(5-phenyl-1H-imidazol-2-yl)methylamino]propyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-methyl-N-[3-oxo-3-[(5-phenyl-1H-imidazol-2-yl)methylamino]propyl]cyclopropane-1-carboxamide
PubChem CID94391582
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Nametrans-(1R,2R)-2-methyl-N-[3-oxo-3-[(5-phenyl-1H-imidazol-2-yl)methylamino]propyl]cyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)NCCC(=O)NCc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C18H22N4O2/c1-12-9-14(12)18(24)19-8-7-17(23)21-11-16-20-10-15(22-16)13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,19,24)(H,20,22)(H,21,23)/t12-,14-/m1/s1
InChIKeyKIJPDQLTWGARFY-TZMCWYRMSA-N
XLogP1.86
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-methyl-N-[3-oxo-3-[(5-phenyl-1H-imidazol-2-yl)methylamino]propyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-methyl-N-[3-oxo-3-[(5-phenyl-1H-imidazol-2-yl)methylamino]propyl]cyclopropane-1-carboxamide (CID 94391582) is trans-(1R,2R)-2-methyl-N-[3-oxo-3-[(5-phenyl-1H-imidazol-2-yl)methylamino]propyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-methyl-N-[3-oxo-3-[(5-phenyl-1H-imidazol-2-yl)methylamino]propyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-methyl-N-[3-oxo-3-[(5-phenyl-1H-imidazol-2-yl)methylamino]propyl]cyclopropane-1-carboxamide is C[C@@H]1C[C@H]1C(=O)NCCC(=O)NCc1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of trans-(1R,2R)-2-methyl-N-[3-oxo-3-[(5-phenyl-1H-imidazol-2-yl)methylamino]propyl]cyclopropane-1-carboxamide?
The InChIKey is KIJPDQLTWGARFY-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-9-14(12)18(24)19-8-7-17(23)21-11-16-20-10-15(22-16)13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H,19,24)(H,20,22)(H,21,23)/t12-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-2-methyl-N-[3-oxo-3-[(5-phenyl-1H-imidazol-2-yl)methylamino]propyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-methyl-N-[3-oxo-3-[(5-phenyl-1H-imidazol-2-yl)methylamino]propyl]cyclopropane-1-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-methyl-N-[3-oxo-3-[(5-phenyl-1H-imidazol-2-yl)methylamino]propyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 94391582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).