N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]piperidine-3-carboxamide;dihydrochloride

C17H26Cl2N4O3 — CID 119869127

IUPACN-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]piperidine-3-carboxamide;dihydrochloride
SMILESCN(C)CCn1c(=O)oc2ccc(NC(=O)C3CCCNC3)cc21.Cl.Cl
InChIInChI=1S/C17H24N4O3.2ClH/c1-20(2)8-9-21-14-10-13(5-6-15(14)24-17(21)23)19-16(22)12-4-3-7-18-11-12;;/h5-6,10,12,18H,3-4,7-9,11H2,1-2H3,(H,19,22);2*1H
InChIKeyPEKWPRGZSLKMRU-UHFFFAOYSA-N
MW405.33 g/mol
LogP1.94
Rot. Bonds5

About N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]piperidine-3-carboxamide;dihydrochloride

N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]piperidine-3-carboxamide;dihydrochloride (PubChem CID 119869127) has the molecular formula C17H26Cl2N4O3 and a molecular weight of 405.33 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]piperidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]piperidine-3-carboxamide;dihydrochloride
PubChem CID119869127
Molecular FormulaC17H26Cl2N4O3
Molecular Weight405.33 g/mol
Exact Mass404.14
IUPAC NameN-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]piperidine-3-carboxamide;dihydrochloride
SMILESCN(C)CCn1c(=O)oc2ccc(NC(=O)C3CCCNC3)cc21.Cl.Cl
InChIInChI=1S/C17H24N4O3.2ClH/c1-20(2)8-9-21-14-10-13(5-6-15(14)24-17(21)23)19-16(22)12-4-3-7-18-11-12;;/h5-6,10,12,18H,3-4,7-9,11H2,1-2H3,(H,19,22);2*1H
InChIKeyPEKWPRGZSLKMRU-UHFFFAOYSA-N
XLogP1.94
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120634765
(2S,4S)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-2-methylpiperidine-4-carboxamide
CID 120634766
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-3-piperidin-4-ylbutanamide;dihydrochloride
CID 119869173
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]-5,6,7,8-tetrahydroquinoline-8-carboxamide
CID 126768498
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-4-(methylamino)butanamide;dihydrochloride
CID 119869141
N-(2-oxochromen-6-yl)piperidine-3-carboxamide;hydrochloride
CID 119300608
N-[3-[3-(dimethylamino)propoxy]phenyl]piperidine-3-carboxamide;dihydrochloride
CID 119885790
4-(2,2-difluoroethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]morpholine-3-carboxamide
CID 126769612
1-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]-3-pyridin-2-ylurea
CID 51099669
4-(aminomethyl)-N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]oxane-4-carboxamide;dihydrochloride
CID 120940470
3-[2-(dimethylamino)ethyl]-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1,3-benzoxazol-2-one
CID 166202142

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]piperidine-3-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]piperidine-3-carboxamide;dihydrochloride (CID 119869127) is N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]piperidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]piperidine-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]piperidine-3-carboxamide;dihydrochloride is CN(C)CCn1c(=O)oc2ccc(NC(=O)C3CCCNC3)cc21.Cl.Cl.
What is the InChIKey of N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]piperidine-3-carboxamide;dihydrochloride?
The InChIKey is PEKWPRGZSLKMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3.2ClH/c1-20(2)8-9-21-14-10-13(5-6-15(14)24-17(21)23)19-16(22)12-4-3-7-18-11-12;;/h5-6,10,12,18H,3-4,7-9,11H2,1-2H3,(H,19,22);2*1H.
What are the key properties of N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]piperidine-3-carboxamide;dihydrochloride?
N-[3-[2-(dimethylamino)ethyl]-2-oxo-1,3-benzoxazol-5-yl]piperidine-3-carboxamide;dihydrochloride has a molecular weight of 405.33 g/mol, XLogP of 1.94, 5 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]piperidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 119869127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).