N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)pentanediamide

C18H26BrN3O2 — CID 5238066

IUPACN'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)pentanediamide
SMILESO=C(CCCC(=O)NCc1cccc(Br)c1)NCCN1CCCC1
InChIInChI=1S/C18H26BrN3O2/c19-16-6-3-5-15(13-16)14-21-18(24)8-4-7-17(23)20-9-12-22-10-1-2-11-22/h3,5-6,13H,1-2,4,7-12,14H2,(H,20,23)(H,21,24)
InChIKeyBSCDTMBTSJJAQR-UHFFFAOYSA-N
MW396.33 g/mol
LogP2.45
Rot. Bonds9

About N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)pentanediamide

N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)pentanediamide (PubChem CID 5238066) has the molecular formula C18H26BrN3O2 and a molecular weight of 396.33 g/mol. Its IUPAC name is N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)pentanediamide.

Molecular Properties

Compound NameN'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)pentanediamide
PubChem CID5238066
Molecular FormulaC18H26BrN3O2
Molecular Weight396.33 g/mol
Exact Mass395.12
IUPAC NameN'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)pentanediamide
SMILESO=C(CCCC(=O)NCc1cccc(Br)c1)NCCN1CCCC1
InChIInChI=1S/C18H26BrN3O2/c19-16-6-3-5-15(13-16)14-21-18(24)8-4-7-17(23)20-9-12-22-10-1-2-11-22/h3,5-6,13H,1-2,4,7-12,14H2,(H,20,23)(H,21,24)
InChIKeyBSCDTMBTSJJAQR-UHFFFAOYSA-N
XLogP2.45
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)pentanediamide?
The IUPAC name of N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)pentanediamide (CID 5238066) is N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)pentanediamide.
What is the SMILES notation for N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)pentanediamide?
The canonical SMILES for N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)pentanediamide is O=C(CCCC(=O)NCc1cccc(Br)c1)NCCN1CCCC1.
What is the InChIKey of N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)pentanediamide?
The InChIKey is BSCDTMBTSJJAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O2/c19-16-6-3-5-15(13-16)14-21-18(24)8-4-7-17(23)20-9-12-22-10-1-2-11-22/h3,5-6,13H,1-2,4,7-12,14H2,(H,20,23)(H,21,24).
What are the key properties of N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)pentanediamide?
N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)pentanediamide has a molecular weight of 396.33 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)pentanediamide is sourced from PubChem (CID 5238066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).