3-[3-[(1S,2R)-2-[(2-amino-2-oxoethyl)amino]cyclopropyl]-2-phenylmethoxyphenyl]benzamide

C25H25N3O3 — CID 67115928

IUPAC3-[3-[(1S,2R)-2-[(2-amino-2-oxoethyl)amino]cyclopropyl]-2-phenylmethoxyphenyl]benzamide
SMILESNC(=O)CN[C@@H]1C[C@H]1c1cccc(-c2cccc(C(N)=O)c2)c1OCc1ccccc1
InChIInChI=1S/C25H25N3O3/c26-23(29)14-28-22-13-21(22)20-11-5-10-19(17-8-4-9-18(12-17)25(27)30)24(20)31-15-16-6-2-1-3-7-16/h1-12,21-22,28H,13-15H2,(H2,26,29)(H2,27,30)/t21-,22+/m0/s1
InChIKeyYOBLHIITPFAILH-FCHUYYIVSA-N
MW415.49 g/mol
LogP2.96
Rot. Bonds9

About 3-[3-[(1S,2R)-2-[(2-amino-2-oxoethyl)amino]cyclopropyl]-2-phenylmethoxyphenyl]benzamide

3-[3-[(1S,2R)-2-[(2-amino-2-oxoethyl)amino]cyclopropyl]-2-phenylmethoxyphenyl]benzamide (PubChem CID 67115928) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[3-[(1S,2R)-2-[(2-amino-2-oxoethyl)amino]cyclopropyl]-2-phenylmethoxyphenyl]benzamide.

Molecular Properties

Compound Name3-[3-[(1S,2R)-2-[(2-amino-2-oxoethyl)amino]cyclopropyl]-2-phenylmethoxyphenyl]benzamide
PubChem CID67115928
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name3-[3-[(1S,2R)-2-[(2-amino-2-oxoethyl)amino]cyclopropyl]-2-phenylmethoxyphenyl]benzamide
SMILESNC(=O)CN[C@@H]1C[C@H]1c1cccc(-c2cccc(C(N)=O)c2)c1OCc1ccccc1
InChIInChI=1S/C25H25N3O3/c26-23(29)14-28-22-13-21(22)20-11-5-10-19(17-8-4-9-18(12-17)25(27)30)24(20)31-15-16-6-2-1-3-7-16/h1-12,21-22,28H,13-15H2,(H2,26,29)(H2,27,30)/t21-,22+/m0/s1
InChIKeyYOBLHIITPFAILH-FCHUYYIVSA-N
XLogP2.96
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S,2R)-2-[(2-amino-2-oxoethyl)amino]cyclopropyl]-2-phenylmethoxyphenyl]benzamide?
The IUPAC name of 3-[3-[(1S,2R)-2-[(2-amino-2-oxoethyl)amino]cyclopropyl]-2-phenylmethoxyphenyl]benzamide (CID 67115928) is 3-[3-[(1S,2R)-2-[(2-amino-2-oxoethyl)amino]cyclopropyl]-2-phenylmethoxyphenyl]benzamide.
What is the SMILES notation for 3-[3-[(1S,2R)-2-[(2-amino-2-oxoethyl)amino]cyclopropyl]-2-phenylmethoxyphenyl]benzamide?
The canonical SMILES for 3-[3-[(1S,2R)-2-[(2-amino-2-oxoethyl)amino]cyclopropyl]-2-phenylmethoxyphenyl]benzamide is NC(=O)CN[C@@H]1C[C@H]1c1cccc(-c2cccc(C(N)=O)c2)c1OCc1ccccc1.
What is the InChIKey of 3-[3-[(1S,2R)-2-[(2-amino-2-oxoethyl)amino]cyclopropyl]-2-phenylmethoxyphenyl]benzamide?
The InChIKey is YOBLHIITPFAILH-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H25N3O3/c26-23(29)14-28-22-13-21(22)20-11-5-10-19(17-8-4-9-18(12-17)25(27)30)24(20)31-15-16-6-2-1-3-7-16/h1-12,21-22,28H,13-15H2,(H2,26,29)(H2,27,30)/t21-,22+/m0/s1.
What are the key properties of 3-[3-[(1S,2R)-2-[(2-amino-2-oxoethyl)amino]cyclopropyl]-2-phenylmethoxyphenyl]benzamide?
3-[3-[(1S,2R)-2-[(2-amino-2-oxoethyl)amino]cyclopropyl]-2-phenylmethoxyphenyl]benzamide has a molecular weight of 415.49 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S,2R)-2-[(2-amino-2-oxoethyl)amino]cyclopropyl]-2-phenylmethoxyphenyl]benzamide is sourced from PubChem (CID 67115928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).