1-(4-benzyl-3-pyrrolidin-1-ylphenyl)azepane

C23H30N2 — CID 132507464

IUPAC1-(4-benzyl-3-pyrrolidin-1-ylphenyl)azepane
SMILESc1ccc(Cc2ccc(N3CCCCCC3)cc2N2CCCC2)cc1
InChIInChI=1S/C23H30N2/c1-2-7-15-24(14-6-1)22-13-12-21(18-20-10-4-3-5-11-20)23(19-22)25-16-8-9-17-25/h3-5,10-13,19H,1-2,6-9,14-18H2
InChIKeyHBSUBPAFEHRSRB-UHFFFAOYSA-N
MW334.51 g/mol
LogP5.26
Rot. Bonds4

About 1-(4-benzyl-3-pyrrolidin-1-ylphenyl)azepane

1-(4-benzyl-3-pyrrolidin-1-ylphenyl)azepane (PubChem CID 132507464) has the molecular formula C23H30N2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 1-(4-benzyl-3-pyrrolidin-1-ylphenyl)azepane.

Molecular Properties

Compound Name1-(4-benzyl-3-pyrrolidin-1-ylphenyl)azepane
PubChem CID132507464
Molecular FormulaC23H30N2
Molecular Weight334.51 g/mol
Exact Mass334.24
IUPAC Name1-(4-benzyl-3-pyrrolidin-1-ylphenyl)azepane
SMILESc1ccc(Cc2ccc(N3CCCCCC3)cc2N2CCCC2)cc1
InChIInChI=1S/C23H30N2/c1-2-7-15-24(14-6-1)22-13-12-21(18-20-10-4-3-5-11-20)23(19-22)25-16-8-9-17-25/h3-5,10-13,19H,1-2,6-9,14-18H2
InChIKeyHBSUBPAFEHRSRB-UHFFFAOYSA-N
XLogP5.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.51
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-benzyl-3-pyrrolidin-1-ylphenyl)pyrrolidin-3-ol
CID 132507463
N-phenyl-2,4-di(piperidin-1-yl)aniline
CID 69351755
1-[4-[(2-chlorophenyl)methyl]phenyl]pyrrolidine
CID 141287996
1-[3-bromo-4-[(2-bromo-4-piperidin-1-ylphenyl)methyl]phenyl]piperidine
CID 90423876
2,4-di(piperidin-1-yl)phenol
CID 130450866
5-benzyl-2-pyrrolidin-1-ylaniline
CID 39356087
2-[3-(azepan-1-yl)phenyl]acetic acid
CID 79695336
4-benzyl-1-(2-phenylmethoxy-5-piperidin-1-ylphenyl)piperidine
CID 130451089
1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 168512953
1-(2-chloro-5-pyrrolidin-1-ylphenyl)pyrrolidine
CID 23660792
N-benzyl-N-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1-phenylmethanamine
CID 122227712
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-3-pyrrolidin-1-ylphenyl)azepane?
The IUPAC name of 1-(4-benzyl-3-pyrrolidin-1-ylphenyl)azepane (CID 132507464) is 1-(4-benzyl-3-pyrrolidin-1-ylphenyl)azepane.
What is the SMILES notation for 1-(4-benzyl-3-pyrrolidin-1-ylphenyl)azepane?
The canonical SMILES for 1-(4-benzyl-3-pyrrolidin-1-ylphenyl)azepane is c1ccc(Cc2ccc(N3CCCCCC3)cc2N2CCCC2)cc1.
What is the InChIKey of 1-(4-benzyl-3-pyrrolidin-1-ylphenyl)azepane?
The InChIKey is HBSUBPAFEHRSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2/c1-2-7-15-24(14-6-1)22-13-12-21(18-20-10-4-3-5-11-20)23(19-22)25-16-8-9-17-25/h3-5,10-13,19H,1-2,6-9,14-18H2.
What are the key properties of 1-(4-benzyl-3-pyrrolidin-1-ylphenyl)azepane?
1-(4-benzyl-3-pyrrolidin-1-ylphenyl)azepane has a molecular weight of 334.51 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-3-pyrrolidin-1-ylphenyl)azepane is sourced from PubChem (CID 132507464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).