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

C17H24Cl3N3O3 — CID 120783767

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyloxolane-2-carboxamide;hydrochloride
SMILESCCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C17H23Cl2N3O3.ClH/c1-2-7-22(17(24)15-6-4-12(9-20)25-15)10-16(23)21-14-8-11(18)3-5-13(14)19;/h3,5,8,12,15H,2,4,6-7,9-10,20H2,1H3,(H,21,23);1H/t12-,15+;/m1./s1
InChIKeyMREUKPYAKRZUMA-YLCXCWDSSA-N
MW424.76 g/mol
LogP3.10
Rot. Bonds7

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

(2S,5R)-5-(aminomethyl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyloxolane-2-carboxamide;hydrochloride (PubChem CID 120783767) has the molecular formula C17H24Cl3N3O3 and a molecular weight of 424.76 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyloxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyloxolane-2-carboxamide;hydrochloride
PubChem CID120783767
Molecular FormulaC17H24Cl3N3O3
Molecular Weight424.76 g/mol
Exact Mass423.09
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyloxolane-2-carboxamide;hydrochloride
SMILESCCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C17H23Cl2N3O3.ClH/c1-2-7-22(17(24)15-6-4-12(9-20)25-15)10-16(23)21-14-8-11(18)3-5-13(14)19;/h3,5,8,12,15H,2,4,6-7,9-10,20H2,1H3,(H,21,23);1H/t12-,15+;/m1./s1
InChIKeyMREUKPYAKRZUMA-YLCXCWDSSA-N
XLogP3.10
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.76
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylcyclopentanecarboxamide
CID 42977412
2-[(2-chloroacetyl)-propylamino]-N-(2,5-dichlorophenyl)acetamide
CID 2452334
3-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylbenzamide
CID 7930247
4-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-1-N,1-N-diethyl-4-N-propylpiperidine-1,4-dicarboxamide
CID 60543757
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propylhexanamide
CID 55328661
(2S,5R)-5-(aminomethyl)-N-[5-chloro-2-(dimethylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120798661
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dimethyl-N-propylbenzamide
CID 112789981
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 7696648
N-(2,5-dichlorophenyl)-2-[propyl-[2-(trifluoromethylsulfanyl)acetyl]amino]acetamide
CID 55666998
(2S,5R)-5-(aminomethyl)-N-(4-chloro-2-methylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782775
1-[5-(aminomethyl)oxolan-2-yl]-2-(2,5-dichlorophenyl)ethanone
CID 116589208
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-(4-hydroxyphenyl)-N-propylacetamide
CID 78806558

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyloxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyloxolane-2-carboxamide;hydrochloride (CID 120783767) is (2S,5R)-5-(aminomethyl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyloxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyloxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyloxolane-2-carboxamide;hydrochloride is CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)[C@@H]1CC[C@H](CN)O1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyloxolane-2-carboxamide;hydrochloride?
The InChIKey is MREUKPYAKRZUMA-YLCXCWDSSA-N. The full InChI is InChI=1S/C17H23Cl2N3O3.ClH/c1-2-7-22(17(24)15-6-4-12(9-20)25-15)10-16(23)21-14-8-11(18)3-5-13(14)19;/h3,5,8,12,15H,2,4,6-7,9-10,20H2,1H3,(H,21,23);1H/t12-,15+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyloxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyloxolane-2-carboxamide;hydrochloride has a molecular weight of 424.76 g/mol, XLogP of 3.10, 7 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-(2,5-dichloroanilino)-2-oxoethyl]-N-propyloxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120783767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).