trans-(1R,2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine;dihydrochloride

C23H33Cl2N3O — CID 89123889

IUPACtrans-(1R,2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine;dihydrochloride
SMILESCN1CCN(CCN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C23H31N3O.2ClH/c1-25-13-15-26(16-14-25)12-11-24-23-17-22(23)20-7-9-21(10-8-20)27-18-19-5-3-2-4-6-19;;/h2-10,22-24H,11-18H2,1H3;2*1H/t22-,23+;;/m0../s1
InChIKeyODGBKYVBTCKEBJ-GIQPFHSMSA-N
MW438.44 g/mol
LogP3.80
Rot. Bonds8

About trans-(1R,2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine;dihydrochloride

trans-(1R,2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine;dihydrochloride (PubChem CID 89123889) has the molecular formula C23H33Cl2N3O and a molecular weight of 438.44 g/mol. Its IUPAC name is trans-(1R,2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine;dihydrochloride.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine;dihydrochloride
PubChem CID89123889
Molecular FormulaC23H33Cl2N3O
Molecular Weight438.44 g/mol
Exact Mass437.20
IUPAC Nametrans-(1R,2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine;dihydrochloride
SMILESCN1CCN(CCN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C23H31N3O.2ClH/c1-25-13-15-26(16-14-25)12-11-24-23-17-22(23)20-7-9-21(10-8-20)27-18-19-5-3-2-4-6-19;;/h2-10,22-24H,11-18H2,1H3;2*1H/t22-,23+;;/m0../s1
InChIKeyODGBKYVBTCKEBJ-GIQPFHSMSA-N
XLogP3.80
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1R,2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenylcyclopropan-1-amine
CID 67065292
(3R)-1-[2-[[(1R,2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride
CID 67064814
5-[[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]methyl]pyrimidin-2-amine
CID 56639915
2-[[(1S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]acetamide
CID 70907298
(1S)-2-phenyl-N-(2-piperazin-1-ylethyl)cyclopropan-1-amine;dihydrochloride
CID 159048584
N-[2-(4-phenylmethoxyphenyl)cyclopropyl]azetidin-3-amine
CID 78097111
2-(4-phenylmethoxyphenyl)-N-(piperidin-4-ylmethyl)cyclopropan-1-amine
CID 78097199
1-(4-methylpiperazin-1-yl)-2-[[2-[4-(2-phenylethoxy)phenyl]cyclopropyl]amino]ethanone
CID 66978908
1-[(2R)-2-methylcyclopropyl]-4-phenylmethoxybenzene
CID 121309338
trans-(1R,2S)-N-(1,3-oxazol-2-ylmethyl)-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine
CID 174895535
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-bromophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 67371892

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine;dihydrochloride?
The IUPAC name of trans-(1R,2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine;dihydrochloride (CID 89123889) is trans-(1R,2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine;dihydrochloride.
What is the SMILES notation for trans-(1R,2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine;dihydrochloride?
The canonical SMILES for trans-(1R,2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine;dihydrochloride is CN1CCN(CCN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)CC1.Cl.Cl.
What is the InChIKey of trans-(1R,2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine;dihydrochloride?
The InChIKey is ODGBKYVBTCKEBJ-GIQPFHSMSA-N. The full InChI is InChI=1S/C23H31N3O.2ClH/c1-25-13-15-26(16-14-25)12-11-24-23-17-22(23)20-7-9-21(10-8-20)27-18-19-5-3-2-4-6-19;;/h2-10,22-24H,11-18H2,1H3;2*1H/t22-,23+;;/m0../s1.
What are the key properties of trans-(1R,2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine;dihydrochloride?
trans-(1R,2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine;dihydrochloride has a molecular weight of 438.44 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine;dihydrochloride is sourced from PubChem (CID 89123889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).