N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methoxyphenoxy)benzamide;dihydrochloride

C30H39Cl2N3O4 — CID 71682314

IUPACN-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methoxyphenoxy)benzamide;dihydrochloride
SMILESCOc1cccc(Oc2ccc(C(=O)N[C@H](CN3CCN(c4cccc(O)c4)[C@@H](C)C3)C(C)C)cc2)c1.Cl.Cl
InChIInChI=1S/C30H37N3O4.2ClH/c1-21(2)29(20-32-15-16-33(22(3)19-32)24-7-5-8-25(34)17-24)31-30(35)23-11-13-26(14-12-23)37-28-10-6-9-27(18-28)36-4;;/h5-14,17-18,21-22,29,34H,15-16,19-20H2,1-4H3,(H,31,35);2*1H/t22-,29+;;/m0../s1
InChIKeyOBCYFFHXOQXSHH-BVBKFZSLSA-N
MW576.57 g/mol
LogP6.00
Rot. Bonds9

About N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methoxyphenoxy)benzamide;dihydrochloride

N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methoxyphenoxy)benzamide;dihydrochloride (PubChem CID 71682314) has the molecular formula C30H39Cl2N3O4 and a molecular weight of 576.57 g/mol. Its IUPAC name is N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methoxyphenoxy)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methoxyphenoxy)benzamide;dihydrochloride
PubChem CID71682314
Molecular FormulaC30H39Cl2N3O4
Molecular Weight576.57 g/mol
Exact Mass575.23
IUPAC NameN-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methoxyphenoxy)benzamide;dihydrochloride
SMILESCOc1cccc(Oc2ccc(C(=O)N[C@H](CN3CCN(c4cccc(O)c4)[C@@H](C)C3)C(C)C)cc2)c1.Cl.Cl
InChIInChI=1S/C30H37N3O4.2ClH/c1-21(2)29(20-32-15-16-33(22(3)19-32)24-7-5-8-25(34)17-24)31-30(35)23-11-13-26(14-12-23)37-28-10-6-9-27(18-28)36-4;;/h5-14,17-18,21-22,29,34H,15-16,19-20H2,1-4H3,(H,31,35);2*1H/t22-,29+;;/m0../s1
InChIKeyOBCYFFHXOQXSHH-BVBKFZSLSA-N
XLogP6.00
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.57
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(4-methoxyphenoxy)benzamide;dihydrochloride
CID 71682619
4-(5,6-dihydro-1H-azaborinin-2-yl)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
CID 159666413
(2S)-1-(3-methoxyphenyl)-2-methyl-4-propylpiperazine
CID 150274574
tert-butyl N-[(2R)-1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 97094565
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-methoxyphenoxy)benzamide
CID 10154995
4-fluoro-N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9268556
N-[(2R)-1-[[1-(3-hydroxybenzoyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 51954783
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
4-(3-methoxyphenoxy)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
CID 118462134
4-[[1-(3-methoxyphenyl)-4-(oxetan-3-yl)piperazin-2-yl]methyl]benzohydrazide
CID 134584596
N-[(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide
CID 59039090
N-[(2S)-1-(4-benzylpiperazin-1-yl)propan-2-yl]-3-methoxybenzamide
CID 110284554

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methoxyphenoxy)benzamide;dihydrochloride?
The IUPAC name of N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methoxyphenoxy)benzamide;dihydrochloride (CID 71682314) is N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methoxyphenoxy)benzamide;dihydrochloride.
What is the SMILES notation for N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methoxyphenoxy)benzamide;dihydrochloride?
The canonical SMILES for N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methoxyphenoxy)benzamide;dihydrochloride is COc1cccc(Oc2ccc(C(=O)N[C@H](CN3CCN(c4cccc(O)c4)[C@@H](C)C3)C(C)C)cc2)c1.Cl.Cl.
What is the InChIKey of N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methoxyphenoxy)benzamide;dihydrochloride?
The InChIKey is OBCYFFHXOQXSHH-BVBKFZSLSA-N. The full InChI is InChI=1S/C30H37N3O4.2ClH/c1-21(2)29(20-32-15-16-33(22(3)19-32)24-7-5-8-25(34)17-24)31-30(35)23-11-13-26(14-12-23)37-28-10-6-9-27(18-28)36-4;;/h5-14,17-18,21-22,29,34H,15-16,19-20H2,1-4H3,(H,31,35);2*1H/t22-,29+;;/m0../s1.
What are the key properties of N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methoxyphenoxy)benzamide;dihydrochloride?
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methoxyphenoxy)benzamide;dihydrochloride has a molecular weight of 576.57 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(3-methoxyphenoxy)benzamide;dihydrochloride is sourced from PubChem (CID 71682314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).