1-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]propan-2-one;dihydrochloride

C34H44Cl2N6O2 — CID 167572234

IUPAC1-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]propan-2-one;dihydrochloride
SMILESCC(=O)Cn1nnc(-c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc3ccccc3)cc2)n1.Cl.Cl
InChIInChI=1S/C34H42N6O2.2ClH/c1-28(41)25-40-36-34(35-37-40)32-15-11-30(12-16-32)27-39(23-19-29-9-3-2-4-10-29)22-7-8-24-42-33-17-13-31(14-18-33)26-38-20-5-6-21-38;;/h2-4,9-18H,5-8,19-27H2,1H3;2*1H
InChIKeyOHNYEQCMPQUBBP-UHFFFAOYSA-N
MW639.67 g/mol
LogP6.27
Rot. Bonds16

About 1-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]propan-2-one;dihydrochloride

1-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]propan-2-one;dihydrochloride (PubChem CID 167572234) has the molecular formula C34H44Cl2N6O2 and a molecular weight of 639.67 g/mol. Its IUPAC name is 1-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]propan-2-one;dihydrochloride.

Molecular Properties

Compound Name1-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]propan-2-one;dihydrochloride
PubChem CID167572234
Molecular FormulaC34H44Cl2N6O2
Molecular Weight639.67 g/mol
Exact Mass638.29
IUPAC Name1-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]propan-2-one;dihydrochloride
SMILESCC(=O)Cn1nnc(-c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc3ccccc3)cc2)n1.Cl.Cl
InChIInChI=1S/C34H42N6O2.2ClH/c1-28(41)25-40-36-34(35-37-40)32-15-11-30(12-16-32)27-39(23-19-29-9-3-2-4-10-29)22-7-8-24-42-33-17-13-31(14-18-33)26-38-20-5-6-21-38;;/h2-4,9-18H,5-8,19-27H2,1H3;2*1H
InChIKeyOHNYEQCMPQUBBP-UHFFFAOYSA-N
XLogP6.27
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.67
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]propan-2-one;dihydrochloride?
The IUPAC name of 1-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]propan-2-one;dihydrochloride (CID 167572234) is 1-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]propan-2-one;dihydrochloride.
What is the SMILES notation for 1-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]propan-2-one;dihydrochloride?
The canonical SMILES for 1-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]propan-2-one;dihydrochloride is CC(=O)Cn1nnc(-c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc3ccccc3)cc2)n1.Cl.Cl.
What is the InChIKey of 1-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]propan-2-one;dihydrochloride?
The InChIKey is OHNYEQCMPQUBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O2.2ClH/c1-28(41)25-40-36-34(35-37-40)32-15-11-30(12-16-32)27-39(23-19-29-9-3-2-4-10-29)22-7-8-24-42-33-17-13-31(14-18-33)26-38-20-5-6-21-38;;/h2-4,9-18H,5-8,19-27H2,1H3;2*1H.
What are the key properties of 1-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]propan-2-one;dihydrochloride?
1-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]propan-2-one;dihydrochloride has a molecular weight of 639.67 g/mol, XLogP of 6.27, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[[2-phenylethyl-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]butyl]amino]methyl]phenyl]tetrazol-2-yl]propan-2-one;dihydrochloride is sourced from PubChem (CID 167572234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).