2-[[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

C23H28BrN3O2 — CID 67371892

IUPAC2-[[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CN[C@@H]2C[C@H]2c2ccc(OCc3cccc(Br)c3)cc2)CC1
InChIInChI=1S/C23H28BrN3O2/c1-26-9-11-27(12-10-26)23(28)15-25-22-14-21(22)18-5-7-20(8-6-18)29-16-17-3-2-4-19(24)13-17/h2-8,13,21-22,25H,9-12,14-16H2,1H3/t21-,22+/m0/s1
InChIKeyDQXZCSSVESGZKS-FCHUYYIVSA-N
MW458.40 g/mol
LogP3.25
Rot. Bonds7

About 2-[[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

2-[[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 67371892) has the molecular formula C23H28BrN3O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID67371892
Molecular FormulaC23H28BrN3O2
Molecular Weight458.40 g/mol
Exact Mass457.14
IUPAC Name2-[[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CN[C@@H]2C[C@H]2c2ccc(OCc3cccc(Br)c3)cc2)CC1
InChIInChI=1S/C23H28BrN3O2/c1-26-9-11-27(12-10-26)23(28)15-25-22-14-21(22)18-5-7-20(8-6-18)29-16-17-3-2-4-19(24)13-17/h2-8,13,21-22,25H,9-12,14-16H2,1H3/t21-,22+/m0/s1
InChIKeyDQXZCSSVESGZKS-FCHUYYIVSA-N
XLogP3.25
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1S,2R)-2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 67449223
2-[[(1R,2S)-2-[4-[(3-chlorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 45376078
1-(4-methylpiperazin-1-yl)-2-[[2-[4-(2-phenylethoxy)phenyl]cyclopropyl]amino]ethanone
CID 66978908
1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenoxyphenyl)cyclopropyl]amino]ethanone
CID 154002845
3-[[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]amino]propanamide
CID 52918686
1-(4-methylpiperazin-1-yl)-2-[[(1S)-2-[4-(2-phenylethyl)phenyl]cyclopropyl]amino]ethanone;dihydrochloride
CID 71811172
2-[[(1S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 58486500
2-[[2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 56960901
3-[4-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile
CID 67370206
2-[[2-[4-(4-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 67370694
4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile
CID 90654157
1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone
CID 90654159

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (CID 67371892) is 2-[[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CN[C@@H]2C[C@H]2c2ccc(OCc3cccc(Br)c3)cc2)CC1.
What is the InChIKey of 2-[[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is DQXZCSSVESGZKS-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H28BrN3O2/c1-26-9-11-27(12-10-26)23(28)15-25-22-14-21(22)18-5-7-20(8-6-18)29-16-17-3-2-4-19(24)13-17/h2-8,13,21-22,25H,9-12,14-16H2,1H3/t21-,22+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 458.40 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-[4-[(3-bromophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 67371892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).