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

C17H24BrN3O2 — CID 3886660

IUPACN'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)butanediamide
SMILESO=C(CCC(=O)NCc1cccc(Br)c1)NCCN1CCCC1
InChIInChI=1S/C17H24BrN3O2/c18-15-5-3-4-14(12-15)13-20-17(23)7-6-16(22)19-8-11-21-9-1-2-10-21/h3-5,12H,1-2,6-11,13H2,(H,19,22)(H,20,23)
InChIKeyOGYDKUTYRSVWGM-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.06
Rot. Bonds8

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

N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)butanediamide (PubChem CID 3886660) has the molecular formula C17H24BrN3O2 and a molecular weight of 382.30 g/mol. Its IUPAC name is N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)butanediamide.

Molecular Properties

Compound NameN'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)butanediamide
PubChem CID3886660
Molecular FormulaC17H24BrN3O2
Molecular Weight382.30 g/mol
Exact Mass381.11
IUPAC NameN'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)butanediamide
SMILESO=C(CCC(=O)NCc1cccc(Br)c1)NCCN1CCCC1
InChIInChI=1S/C17H24BrN3O2/c18-15-5-3-4-14(12-15)13-20-17(23)7-6-16(22)19-8-11-21-9-1-2-10-21/h3-5,12H,1-2,6-11,13H2,(H,19,22)(H,20,23)
InChIKeyOGYDKUTYRSVWGM-UHFFFAOYSA-N
XLogP2.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromophenyl)methyl]-2-chloroacetamide
CID 56923497
N-[(3-bromophenyl)methyl]azepane-1-carboxamide
CID 60605583
2-phenyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 975347
N-[(3-bromophenyl)methyl]-5-hydroxypentanamide
CID 79209822
N-[(3-bromophenyl)methyl]-2-(prop-2-ynylamino)acetamide
CID 79287243
5-[(3-bromophenyl)methylamino]-5-oxopentanoate
CID 7330207
N-[(3-bromophenyl)methyl]-4-hydroxypentanamide
CID 79192945
ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate
CID 60739512
2-(3-aminophenyl)-N-(2-piperidin-1-ylethyl)acetamide
CID 62500018
4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898818
N'-[(3-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
CID 4312988
N-[(3-bromophenyl)methyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55595326

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)butanediamide?
The IUPAC name of N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)butanediamide (CID 3886660) is N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)butanediamide.
What is the SMILES notation for N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)butanediamide?
The canonical SMILES for N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)butanediamide is O=C(CCC(=O)NCc1cccc(Br)c1)NCCN1CCCC1.
What is the InChIKey of N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)butanediamide?
The InChIKey is OGYDKUTYRSVWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O2/c18-15-5-3-4-14(12-15)13-20-17(23)7-6-16(22)19-8-11-21-9-1-2-10-21/h3-5,12H,1-2,6-11,13H2,(H,19,22)(H,20,23).
What are the key properties of N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)butanediamide?
N'-[(3-bromophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)butanediamide has a molecular weight of 382.30 g/mol, XLogP of 2.06, 8 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)butanediamide is sourced from PubChem (CID 3886660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).