1-(4-methylpiperazin-1-yl)-2-[[(1S,2S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropyl]amino]ethanone

C27H31N3O — CID 90204198

IUPAC1-(4-methylpiperazin-1-yl)-2-[[(1S,2S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropyl]amino]ethanone
SMILESCN1CCN(C(=O)CN[C@]2(Cc3ccc4ccccc4c3)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C27H31N3O/c1-29-13-15-30(16-14-29)26(31)20-28-27(19-25(27)23-8-3-2-4-9-23)18-21-11-12-22-7-5-6-10-24(22)17-21/h2-12,17,25,28H,13-16,18-20H2,1H3/t25-,27+/m0/s1
InChIKeyCTUJHLKIGBSNAL-AHKZPQOWSA-N
MW413.57 g/mol
LogP3.67
Rot. Bonds6

About 1-(4-methylpiperazin-1-yl)-2-[[(1S,2S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropyl]amino]ethanone

1-(4-methylpiperazin-1-yl)-2-[[(1S,2S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropyl]amino]ethanone (PubChem CID 90204198) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[[(1S,2S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropyl]amino]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[[(1S,2S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropyl]amino]ethanone
PubChem CID90204198
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[[(1S,2S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropyl]amino]ethanone
SMILESCN1CCN(C(=O)CN[C@]2(Cc3ccc4ccccc4c3)C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C27H31N3O/c1-29-13-15-30(16-14-29)26(31)20-28-27(19-25(27)23-8-3-2-4-9-23)18-21-11-12-22-7-5-6-10-24(22)17-21/h2-12,17,25,28H,13-16,18-20H2,1H3/t25-,27+/m0/s1
InChIKeyCTUJHLKIGBSNAL-AHKZPQOWSA-N
XLogP3.67
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[[(1S,2S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropyl]amino]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[[(1S,2S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropyl]amino]ethanone (CID 90204198) is 1-(4-methylpiperazin-1-yl)-2-[[(1S,2S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropyl]amino]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[[(1S,2S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropyl]amino]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[[(1S,2S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropyl]amino]ethanone is CN1CCN(C(=O)CN[C@]2(Cc3ccc4ccccc4c3)C[C@H]2c2ccccc2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[[(1S,2S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropyl]amino]ethanone?
The InChIKey is CTUJHLKIGBSNAL-AHKZPQOWSA-N. The full InChI is InChI=1S/C27H31N3O/c1-29-13-15-30(16-14-29)26(31)20-28-27(19-25(27)23-8-3-2-4-9-23)18-21-11-12-22-7-5-6-10-24(22)17-21/h2-12,17,25,28H,13-16,18-20H2,1H3/t25-,27+/m0/s1.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[[(1S,2S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropyl]amino]ethanone?
1-(4-methylpiperazin-1-yl)-2-[[(1S,2S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropyl]amino]ethanone has a molecular weight of 413.57 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[[(1S,2S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropyl]amino]ethanone is sourced from PubChem (CID 90204198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).