N-(4-bromophenyl)-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide

C17H24BrN3O — CID 97078137

IUPACN-(4-bromophenyl)-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@H]1CN1CCCC1)Nc1ccc(Br)cc1
InChIInChI=1S/C17H24BrN3O/c18-14-5-7-15(8-6-14)19-17(22)13-21-11-3-4-16(21)12-20-9-1-2-10-20/h5-8,16H,1-4,9-13H2,(H,19,22)/t16-/m0/s1
InChIKeyZCVFHHJGKKEWKG-INIZCTEOSA-N
MW366.30 g/mol
LogP2.95
Rot. Bonds5

About N-(4-bromophenyl)-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide

N-(4-bromophenyl)-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide (PubChem CID 97078137) has the molecular formula C17H24BrN3O and a molecular weight of 366.30 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide
PubChem CID97078137
Molecular FormulaC17H24BrN3O
Molecular Weight366.30 g/mol
Exact Mass365.11
IUPAC NameN-(4-bromophenyl)-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@H]1CN1CCCC1)Nc1ccc(Br)cc1
InChIInChI=1S/C17H24BrN3O/c18-14-5-7-15(8-6-14)19-17(22)13-21-11-3-4-16(21)12-20-9-1-2-10-20/h5-8,16H,1-4,9-13H2,(H,19,22)/t16-/m0/s1
InChIKeyZCVFHHJGKKEWKG-INIZCTEOSA-N
XLogP2.95
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-2-yl]acetic acid
CID 61010278
N-(4-bromophenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 2655150
N-(4-ethyl-3-methoxyphenyl)-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 58222560
2-(2-acetylpiperidin-1-yl)-N-(4-bromophenyl)acetamide
CID 63844823
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 111496286
N-(4-chlorophenyl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide;hydrochloride
CID 119928500
N-(4-fluorophenyl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide;hydrochloride
CID 119928502
N-(3-bromophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60684623
N-(4-bromophenyl)-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 55498802
N-(2-methoxy-5-methylphenyl)-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 94824962
2-[1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid
CID 79611369
2-[2-(aminomethyl)piperidin-1-yl]-N-phenylacetamide
CID 43186987

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide (CID 97078137) is N-(4-bromophenyl)-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide is O=C(CN1CCC[C@H]1CN1CCCC1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide?
The InChIKey is ZCVFHHJGKKEWKG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24BrN3O/c18-14-5-7-15(8-6-14)19-17(22)13-21-11-3-4-16(21)12-20-9-1-2-10-20/h5-8,16H,1-4,9-13H2,(H,19,22)/t16-/m0/s1.
What are the key properties of N-(4-bromophenyl)-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide?
N-(4-bromophenyl)-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide has a molecular weight of 366.30 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 97078137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).