1-(4-benzhydrylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol

C30H39N3O3 — CID 3072700

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
SMILESCOc1ccc(CCNCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C30H39N3O3/c1-35-28-14-13-24(21-29(28)36-2)15-16-31-22-27(34)23-32-17-19-33(20-18-32)30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-14,21,27,30-31,34H,15-20,22-23H2,1-2H3
InChIKeyCWVCIFRVJSRPKI-UHFFFAOYSA-N
MW489.66 g/mol
LogP3.60
Rot. Bonds12

About 1-(4-benzhydrylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol

1-(4-benzhydrylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol (PubChem CID 3072700) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
PubChem CID3072700
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
SMILESCOc1ccc(CCNCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C30H39N3O3/c1-35-28-14-13-24(21-29(28)36-2)15-16-31-22-27(34)23-32-17-19-33(20-18-32)30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-14,21,27,30-31,34H,15-20,22-23H2,1-2H3
InChIKeyCWVCIFRVJSRPKI-UHFFFAOYSA-N
XLogP3.60
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-phenylethylamino)propan-2-ol
CID 167011971
1-(4-benzhydrylpiperazin-1-yl)-3-(benzylamino)propan-2-ol
CID 3072697
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 30637665
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-indol-1-ylpropan-2-ol
CID 7037495
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589
1-[2-methoxy-5-[(2-phenylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45216188
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 8017015
1-(2-phenylethylamino)-3-pyrrolidin-1-ylpropan-2-ol
CID 23153227
(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol
CID 98183195
1-[5-[[2-(3-chlorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45243275
1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45222649
1-(4-benzhydrylpiperazin-1-yl)butan-2-ol
CID 20795195

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol (CID 3072700) is 1-(4-benzhydrylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol is COc1ccc(CCNCC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol?
The InChIKey is CWVCIFRVJSRPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-35-28-14-13-24(21-29(28)36-2)15-16-31-22-27(34)23-32-17-19-33(20-18-32)30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-14,21,27,30-31,34H,15-20,22-23H2,1-2H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol?
1-(4-benzhydrylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol has a molecular weight of 489.66 g/mol, XLogP of 3.60, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol is sourced from PubChem (CID 3072700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).