4-bromo-N-[3-oxo-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propyl]benzamide

C22H26BrN3O2 — CID 41311410

IUPAC4-bromo-N-[3-oxo-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C22H26BrN3O2/c23-20-9-7-19(8-10-20)22(28)24-12-11-21(27)25-15-17-3-5-18(6-4-17)16-26-13-1-2-14-26/h3-10H,1-2,11-16H2,(H,24,28)(H,25,27)
InChIKeyXFWPMDWGGVNBDA-UHFFFAOYSA-N
MW444.37 g/mol
LogP3.48
Rot. Bonds8

About 4-bromo-N-[3-oxo-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propyl]benzamide

4-bromo-N-[3-oxo-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propyl]benzamide (PubChem CID 41311410) has the molecular formula C22H26BrN3O2 and a molecular weight of 444.37 g/mol. Its IUPAC name is 4-bromo-N-[3-oxo-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-oxo-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propyl]benzamide
PubChem CID41311410
Molecular FormulaC22H26BrN3O2
Molecular Weight444.37 g/mol
Exact Mass443.12
IUPAC Name4-bromo-N-[3-oxo-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C22H26BrN3O2/c23-20-9-7-19(8-10-20)22(28)24-12-11-21(27)25-15-17-3-5-18(6-4-17)16-26-13-1-2-14-26/h3-10H,1-2,11-16H2,(H,24,28)(H,25,27)
InChIKeyXFWPMDWGGVNBDA-UHFFFAOYSA-N
XLogP3.48
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
4-bromo-N-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]benzamide
CID 2530960
N-[3-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-oxopropyl]-4-bromobenzamide
CID 55845967
4-bromo-N-[3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propyl]benzamide
CID 25402488
N-[[4-(hydroxymethyl)phenyl]methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 131952254
4-(azepan-1-ylmethyl)-N-propylbenzamide
CID 43924202
4-(piperidin-1-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 17398321
N-[3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]naphthalene-2-carboxamide
CID 56555081
4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119835753
4-(methylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 119836186
4-bromo-N-[(4-bromophenyl)methyl]benzamide
CID 17384434
N-[2-(4-chlorophenyl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 94773934

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-oxo-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propyl]benzamide?
The IUPAC name of 4-bromo-N-[3-oxo-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propyl]benzamide (CID 41311410) is 4-bromo-N-[3-oxo-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-oxo-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-oxo-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propyl]benzamide is O=C(CCNC(=O)c1ccc(Br)cc1)NCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 4-bromo-N-[3-oxo-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propyl]benzamide?
The InChIKey is XFWPMDWGGVNBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2/c23-20-9-7-19(8-10-20)22(28)24-12-11-21(27)25-15-17-3-5-18(6-4-17)16-26-13-1-2-14-26/h3-10H,1-2,11-16H2,(H,24,28)(H,25,27).
What are the key properties of 4-bromo-N-[3-oxo-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propyl]benzamide?
4-bromo-N-[3-oxo-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propyl]benzamide has a molecular weight of 444.37 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-oxo-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propyl]benzamide is sourced from PubChem (CID 41311410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).