1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]ethanone

C23H29N3O2 — CID 45376076

IUPAC1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]ethanone
SMILESCN1CCN(C(=O)CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C23H29N3O2/c1-25-11-13-26(14-12-25)23(27)16-24-22-15-21(22)19-7-9-20(10-8-19)28-17-18-5-3-2-4-6-18/h2-10,21-22,24H,11-17H2,1H3/t21-,22+/m0/s1
InChIKeyYAMSXCOVJUUMCT-FCHUYYIVSA-N
MW379.50 g/mol
LogP2.49
Rot. Bonds7

About 1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]ethanone

1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]ethanone (PubChem CID 45376076) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]ethanone
PubChem CID45376076
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]ethanone
SMILESCN1CCN(C(=O)CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)CC1
InChIInChI=1S/C23H29N3O2/c1-25-11-13-26(14-12-25)23(27)16-24-22-15-21(22)19-7-9-20(10-8-19)28-17-18-5-3-2-4-6-18/h2-10,21-22,24H,11-17H2,1H3/t21-,22+/m0/s1
InChIKeyYAMSXCOVJUUMCT-FCHUYYIVSA-N
XLogP2.49
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]ethanone (CID 45376076) is 1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]ethanone is CN1CCN(C(=O)CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]ethanone?
The InChIKey is YAMSXCOVJUUMCT-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-25-11-13-26(14-12-25)23(27)16-24-22-15-21(22)19-7-9-20(10-8-19)28-17-18-5-3-2-4-6-18/h2-10,21-22,24H,11-17H2,1H3/t21-,22+/m0/s1.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]ethanone?
1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]ethanone has a molecular weight of 379.50 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]ethanone is sourced from PubChem (CID 45376076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).