3,4-bis[4-(pyrrolidin-1-ylmethyl)phenoxy]benzamide

C29H33N3O3 — CID 169179173

IUPAC3,4-bis[4-(pyrrolidin-1-ylmethyl)phenoxy]benzamide
SMILESNC(=O)c1ccc(Oc2ccc(CN3CCCC3)cc2)c(Oc2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C29H33N3O3/c30-29(33)24-9-14-27(34-25-10-5-22(6-11-25)20-31-15-1-2-16-31)28(19-24)35-26-12-7-23(8-13-26)21-32-17-3-4-18-32/h5-14,19H,1-4,15-18,20-21H2,(H2,30,33)
InChIKeyNTWYGPHUPIHQMS-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.56
Rot. Bonds9

About 3,4-bis[4-(pyrrolidin-1-ylmethyl)phenoxy]benzamide

3,4-bis[4-(pyrrolidin-1-ylmethyl)phenoxy]benzamide (PubChem CID 169179173) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 3,4-bis[4-(pyrrolidin-1-ylmethyl)phenoxy]benzamide.

Molecular Properties

Compound Name3,4-bis[4-(pyrrolidin-1-ylmethyl)phenoxy]benzamide
PubChem CID169179173
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name3,4-bis[4-(pyrrolidin-1-ylmethyl)phenoxy]benzamide
SMILESNC(=O)c1ccc(Oc2ccc(CN3CCCC3)cc2)c(Oc2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C29H33N3O3/c30-29(33)24-9-14-27(34-25-10-5-22(6-11-25)20-31-15-1-2-16-31)28(19-24)35-26-12-7-23(8-13-26)21-32-17-3-4-18-32/h5-14,19H,1-4,15-18,20-21H2,(H2,30,33)
InChIKeyNTWYGPHUPIHQMS-UHFFFAOYSA-N
XLogP5.56
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]benzoic acid
CID 10244950
4-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]benzamide
CID 56546017
3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]benzamide
CID 53281808
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
4-(azepan-1-ylmethyl)-N-(4-carbamoylphenyl)benzamide
CID 38105181
4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic acid
CID 23642226
4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]benzamide
CID 34704521
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24698734
6-[4-[(3-phenylazepan-1-yl)methyl]phenoxy]pyridine-3-carboxamide
CID 59730169
3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22318837
1-[[4-(4-methoxyphenoxy)phenyl]methyl]piperidine-4-carboxamide
CID 75504045

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[4-(pyrrolidin-1-ylmethyl)phenoxy]benzamide?
The IUPAC name of 3,4-bis[4-(pyrrolidin-1-ylmethyl)phenoxy]benzamide (CID 169179173) is 3,4-bis[4-(pyrrolidin-1-ylmethyl)phenoxy]benzamide.
What is the SMILES notation for 3,4-bis[4-(pyrrolidin-1-ylmethyl)phenoxy]benzamide?
The canonical SMILES for 3,4-bis[4-(pyrrolidin-1-ylmethyl)phenoxy]benzamide is NC(=O)c1ccc(Oc2ccc(CN3CCCC3)cc2)c(Oc2ccc(CN3CCCC3)cc2)c1.
What is the InChIKey of 3,4-bis[4-(pyrrolidin-1-ylmethyl)phenoxy]benzamide?
The InChIKey is NTWYGPHUPIHQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c30-29(33)24-9-14-27(34-25-10-5-22(6-11-25)20-31-15-1-2-16-31)28(19-24)35-26-12-7-23(8-13-26)21-32-17-3-4-18-32/h5-14,19H,1-4,15-18,20-21H2,(H2,30,33).
What are the key properties of 3,4-bis[4-(pyrrolidin-1-ylmethyl)phenoxy]benzamide?
3,4-bis[4-(pyrrolidin-1-ylmethyl)phenoxy]benzamide has a molecular weight of 471.60 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[4-(pyrrolidin-1-ylmethyl)phenoxy]benzamide is sourced from PubChem (CID 169179173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).