1-[1-(azepan-1-yl)-2-(3-phenylpyrrolidin-1-yl)ethyl]azepane

C24H39N3 — CID 67642136

IUPAC1-[1-(azepan-1-yl)-2-(3-phenylpyrrolidin-1-yl)ethyl]azepane
SMILESc1ccc(C2CCN(CC(N3CCCCCC3)N3CCCCCC3)C2)cc1
InChIInChI=1S/C24H39N3/c1-2-9-16-26(15-8-1)24(27-17-10-3-4-11-18-27)21-25-19-14-23(20-25)22-12-6-5-7-13-22/h5-7,12-13,23-24H,1-4,8-11,14-21H2
InChIKeyBCUPQPIJXRMMFQ-UHFFFAOYSA-N
MW369.60 g/mol
LogP4.55
Rot. Bonds5

About 1-[1-(azepan-1-yl)-2-(3-phenylpyrrolidin-1-yl)ethyl]azepane

1-[1-(azepan-1-yl)-2-(3-phenylpyrrolidin-1-yl)ethyl]azepane (PubChem CID 67642136) has the molecular formula C24H39N3 and a molecular weight of 369.60 g/mol. Its IUPAC name is 1-[1-(azepan-1-yl)-2-(3-phenylpyrrolidin-1-yl)ethyl]azepane.

Molecular Properties

Compound Name1-[1-(azepan-1-yl)-2-(3-phenylpyrrolidin-1-yl)ethyl]azepane
PubChem CID67642136
Molecular FormulaC24H39N3
Molecular Weight369.60 g/mol
Exact Mass369.31
IUPAC Name1-[1-(azepan-1-yl)-2-(3-phenylpyrrolidin-1-yl)ethyl]azepane
SMILESc1ccc(C2CCN(CC(N3CCCCCC3)N3CCCCCC3)C2)cc1
InChIInChI=1S/C24H39N3/c1-2-9-16-26(15-8-1)24(27-17-10-3-4-11-18-27)21-25-19-14-23(20-25)22-12-6-5-7-13-22/h5-7,12-13,23-24H,1-4,8-11,14-21H2
InChIKeyBCUPQPIJXRMMFQ-UHFFFAOYSA-N
XLogP4.55
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.60
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-phenylpiperidin-1-yl)-3-piperidin-1-ylpropan-2-ol
CID 3030548
1-(2-chloroethyl)-3-phenylpyrrolidine
CID 62133780
2-methyl-3-(3-phenylpyrrolidin-1-yl)propanenitrile
CID 62131750
2-amino-3-(3-phenylpyrrolidin-1-yl)propanenitrile
CID 62131596
3-[(3S)-3-phenylpyrrolidin-1-yl]propanoic acid
CID 94362410
(2R)-1-[12-[(2S)-2-hydroxy-3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-3-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-ol
CID 124770147
N-ethyl-2-methyl-3-(3-phenylpyrrolidin-1-yl)propan-1-amine
CID 62412984
2-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]propan-2-amine
CID 55069157
(3S)-3-phenyl-1-(2-propan-2-yloxyethyl)pyrrolidine
CID 95299881
1-[(3-phenylpyrrolidin-1-yl)methyl]cyclohexan-1-amine
CID 62133228
(3R)-3-phenyl-1-prop-2-enylpyrrolidine
CID 1414729
9-(3-phenylpyrrolidin-1-yl)nonane-1-thiol
CID 105343948

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azepan-1-yl)-2-(3-phenylpyrrolidin-1-yl)ethyl]azepane?
The IUPAC name of 1-[1-(azepan-1-yl)-2-(3-phenylpyrrolidin-1-yl)ethyl]azepane (CID 67642136) is 1-[1-(azepan-1-yl)-2-(3-phenylpyrrolidin-1-yl)ethyl]azepane.
What is the SMILES notation for 1-[1-(azepan-1-yl)-2-(3-phenylpyrrolidin-1-yl)ethyl]azepane?
The canonical SMILES for 1-[1-(azepan-1-yl)-2-(3-phenylpyrrolidin-1-yl)ethyl]azepane is c1ccc(C2CCN(CC(N3CCCCCC3)N3CCCCCC3)C2)cc1.
What is the InChIKey of 1-[1-(azepan-1-yl)-2-(3-phenylpyrrolidin-1-yl)ethyl]azepane?
The InChIKey is BCUPQPIJXRMMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3/c1-2-9-16-26(15-8-1)24(27-17-10-3-4-11-18-27)21-25-19-14-23(20-25)22-12-6-5-7-13-22/h5-7,12-13,23-24H,1-4,8-11,14-21H2.
What are the key properties of 1-[1-(azepan-1-yl)-2-(3-phenylpyrrolidin-1-yl)ethyl]azepane?
1-[1-(azepan-1-yl)-2-(3-phenylpyrrolidin-1-yl)ethyl]azepane has a molecular weight of 369.60 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azepan-1-yl)-2-(3-phenylpyrrolidin-1-yl)ethyl]azepane is sourced from PubChem (CID 67642136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).