N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-(methylamino)butanamide;dihydrochloride

C16H26Cl2N4O3 — CID 119869141

IUPACN-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-(methylamino)butanamide;dihydrochloride
SMILESCNCCCC(=O)Nc1ccc2oc(=O)n(CCN(C)C)c2c1.Cl.Cl
InChIInChI=1S/C16H24N4O3.2ClH/c1-17-8-4-5-15(21)18-12-6-7-14-13(11-12)20(16(22)23-14)10-9-19(2)3;;/h6-7,11,17H,4-5,8-10H2,1-3H3,(H,18,21);2*1H
InChIKeyCVCCLARJLLOVPN-UHFFFAOYSA-N
MW393.32 g/mol
LogP1.94
Rot. Bonds8

About N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-(methylamino)butanamide;dihydrochloride

N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-(methylamino)butanamide;dihydrochloride (PubChem CID 119869141) has the molecular formula C16H26Cl2N4O3 and a molecular weight of 393.32 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-(methylamino)butanamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-(methylamino)butanamide;dihydrochloride
PubChem CID119869141
Molecular FormulaC16H26Cl2N4O3
Molecular Weight393.32 g/mol
Exact Mass392.14
IUPAC NameN-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-(methylamino)butanamide;dihydrochloride
SMILESCNCCCC(=O)Nc1ccc2oc(=O)n(CCN(C)C)c2c1.Cl.Cl
InChIInChI=1S/C16H24N4O3.2ClH/c1-17-8-4-5-15(21)18-12-6-7-14-13(11-12)20(16(22)23-14)10-9-19(2)3;;/h6-7,11,17H,4-5,8-10H2,1-3H3,(H,18,21);2*1H
InChIKeyCVCCLARJLLOVPN-UHFFFAOYSA-N
XLogP1.94
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-(1-hydroxycyclopentyl)acetamide
CID 111432562
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-(4-fluorophenoxy)acetamide
CID 51128831
3-(methylamino)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanamide
CID 83547008
4-(aminomethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]oxane-4-carboxamide;dihydrochloride
CID 120940470
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-3-piperidin-4-ylbutanamide;dihydrochloride
CID 119869173
3-[2-(dimethylamino)ethyl]-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,3-benzoxazol-2-one
CID 166202142
2-amino-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120799357
2-amino-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-phenylpropanamide
CID 120596188
1-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-3-pyridin-2-ylurea
CID 51099669
(2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120634765
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]piperidine-3-carboxamide;dihydrochloride
CID 119869127
(2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide
CID 120634766

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-(methylamino)butanamide;dihydrochloride?
The IUPAC name of N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-(methylamino)butanamide;dihydrochloride (CID 119869141) is N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-(methylamino)butanamide;dihydrochloride.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-(methylamino)butanamide;dihydrochloride?
The canonical SMILES for N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-(methylamino)butanamide;dihydrochloride is CNCCCC(=O)Nc1ccc2oc(=O)n(CCN(C)C)c2c1.Cl.Cl.
What is the InChIKey of N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-(methylamino)butanamide;dihydrochloride?
The InChIKey is CVCCLARJLLOVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3.2ClH/c1-17-8-4-5-15(21)18-12-6-7-14-13(11-12)20(16(22)23-14)10-9-19(2)3;;/h6-7,11,17H,4-5,8-10H2,1-3H3,(H,18,21);2*1H.
What are the key properties of N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-(methylamino)butanamide;dihydrochloride?
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-(methylamino)butanamide;dihydrochloride has a molecular weight of 393.32 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-(methylamino)butanamide;dihydrochloride is sourced from PubChem (CID 119869141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).