(2S,5R)-5-(aminomethyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyloxolane-2-carboxamide;hydrochloride

C15H21BrClN3O3 — CID 120783891

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyloxolane-2-carboxamide;hydrochloride
SMILESCN(CC(=O)Nc1ccccc1Br)C(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C15H20BrN3O3.ClH/c1-19(15(21)13-7-6-10(8-17)22-13)9-14(20)18-12-5-3-2-4-11(12)16;/h2-5,10,13H,6-9,17H2,1H3,(H,18,20);1H/t10-,13+;/m1./s1
InChIKeyQNUKVTPUZBXFNG-HTKOBJQYSA-N
MW406.71 g/mol
LogP1.77
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyloxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyloxolane-2-carboxamide;hydrochloride (PubChem CID 120783891) has the molecular formula C15H21BrClN3O3 and a molecular weight of 406.71 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyloxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyloxolane-2-carboxamide;hydrochloride
PubChem CID120783891
Molecular FormulaC15H21BrClN3O3
Molecular Weight406.71 g/mol
Exact Mass405.05
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyloxolane-2-carboxamide;hydrochloride
SMILESCN(CC(=O)Nc1ccccc1Br)C(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C15H20BrN3O3.ClH/c1-19(15(21)13-7-6-10(8-17)22-13)9-14(20)18-12-5-3-2-4-11(12)16;/h2-5,10,13H,6-9,17H2,1H3,(H,18,20);1H/t10-,13+;/m1./s1
InChIKeyQNUKVTPUZBXFNG-HTKOBJQYSA-N
XLogP1.77
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.71
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,5R)-5-(aminomethyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyloxolane-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-(2-bromophenyl)-2-(dimethylamino)acetamide;hydrochloride
CID 2959503
2-amino-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-(oxan-4-yl)acetamide;hydrochloride
CID 120783893
(2S,5R)-5-(aminomethyl)-N-methyl-N-(2-phenylpropyl)oxolane-2-carboxamide;hydrochloride
CID 120791903
(2R,3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride
CID 120918700
2-amino-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-(oxan-4-yl)acetamide
CID 120783894
(2S,5R)-5-(aminomethyl)-N-[2-(diethylamino)-2-oxoethyl]-N-methyloxolane-2-carboxamide;hydrochloride
CID 120784111
N-[2-(2-bromoanilino)-2-oxoethyl]-N,2-dimethylpropanamide
CID 47097234
(2S,5R)-5-(aminomethyl)-N-[2-(dimethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120787008
(2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120785931
(2S,5R)-5-(aminomethyl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyloxolane-2-carboxamide;hydrochloride
CID 120783767
(2S,5R)-5-(aminomethyl)-N-(2-hydroxyphenyl)oxolane-2-carboxamide
CID 120801756
2-[bis(oxolan-2-ylmethyl)amino]-N-(2-bromophenyl)acetamide
CID 47056113

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyloxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyloxolane-2-carboxamide;hydrochloride (CID 120783891) is (2S,5R)-5-(aminomethyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyloxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyloxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyloxolane-2-carboxamide;hydrochloride is CN(CC(=O)Nc1ccccc1Br)C(=O)[C@@H]1CC[C@H](CN)O1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyloxolane-2-carboxamide;hydrochloride?
The InChIKey is QNUKVTPUZBXFNG-HTKOBJQYSA-N. The full InChI is InChI=1S/C15H20BrN3O3.ClH/c1-19(15(21)13-7-6-10(8-17)22-13)9-14(20)18-12-5-3-2-4-11(12)16;/h2-5,10,13H,6-9,17H2,1H3,(H,18,20);1H/t10-,13+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyloxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyloxolane-2-carboxamide;hydrochloride has a molecular weight of 406.71 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyloxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120783891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).