N,N-diethylethanamine;ethane;1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

C17H31N3O — CID 91563720

IUPACN,N-diethylethanamine;ethane;1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCC.CCN(CC)CC.O=C1NCCNc2ccccc21
InChIInChI=1S/C9H10N2O.C6H15N.C2H6/c12-9-7-3-1-2-4-8(7)10-5-6-11-9;1-4-7(5-2)6-3;1-2/h1-4,10H,5-6H2,(H,11,12);4-6H2,1-3H3;1-2H3
InChIKeyCDPFVHIDPNPWIP-UHFFFAOYSA-N
MW293.46 g/mol
LogP3.22
Rot. Bonds3

About N,N-diethylethanamine;ethane;1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

N,N-diethylethanamine;ethane;1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (PubChem CID 91563720) has the molecular formula C17H31N3O and a molecular weight of 293.46 g/mol. Its IUPAC name is N,N-diethylethanamine;ethane;1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound NameN,N-diethylethanamine;ethane;1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
PubChem CID91563720
Molecular FormulaC17H31N3O
Molecular Weight293.46 g/mol
Exact Mass293.25
IUPAC NameN,N-diethylethanamine;ethane;1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCC.CCN(CC)CC.O=C1NCCNc2ccccc21
InChIInChI=1S/C9H10N2O.C6H15N.C2H6/c12-9-7-3-1-2-4-8(7)10-5-6-11-9;1-4-7(5-2)6-3;1-2/h1-4,10H,5-6H2,(H,11,12);4-6H2,1-3H3;1-2H3
InChIKeyCDPFVHIDPNPWIP-UHFFFAOYSA-N
XLogP3.22
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;ethane;1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The IUPAC name of N,N-diethylethanamine;ethane;1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (CID 91563720) is N,N-diethylethanamine;ethane;1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for N,N-diethylethanamine;ethane;1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The canonical SMILES for N,N-diethylethanamine;ethane;1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is CC.CCN(CC)CC.O=C1NCCNc2ccccc21.
What is the InChIKey of N,N-diethylethanamine;ethane;1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The InChIKey is CDPFVHIDPNPWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O.C6H15N.C2H6/c12-9-7-3-1-2-4-8(7)10-5-6-11-9;1-4-7(5-2)6-3;1-2/h1-4,10H,5-6H2,(H,11,12);4-6H2,1-3H3;1-2H3.
What are the key properties of N,N-diethylethanamine;ethane;1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
N,N-diethylethanamine;ethane;1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one has a molecular weight of 293.46 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;ethane;1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 91563720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).