1-ethyl-5-methyl-2-propan-2-ylidene-5H-1,4-diazepine

C11H18N2 — CID 170954205

IUPAC1-ethyl-5-methyl-2-propan-2-ylidene-5H-1,4-diazepine
SMILESCCN1C=CC(C)N=CC1=C(C)C
InChIInChI=1S/C11H18N2/c1-5-13-7-6-10(4)12-8-11(13)9(2)3/h6-8,10H,5H2,1-4H3
InChIKeyNWILWFYFRCZVGJ-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.59
Rot. Bonds1

About 1-ethyl-5-methyl-2-propan-2-ylidene-5H-1,4-diazepine

1-ethyl-5-methyl-2-propan-2-ylidene-5H-1,4-diazepine (PubChem CID 170954205) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 1-ethyl-5-methyl-2-propan-2-ylidene-5H-1,4-diazepine.

Molecular Properties

Compound Name1-ethyl-5-methyl-2-propan-2-ylidene-5H-1,4-diazepine
PubChem CID170954205
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name1-ethyl-5-methyl-2-propan-2-ylidene-5H-1,4-diazepine
SMILESCCN1C=CC(C)N=CC1=C(C)C
InChIInChI=1S/C11H18N2/c1-5-13-7-6-10(4)12-8-11(13)9(2)3/h6-8,10H,5H2,1-4H3
InChIKeyNWILWFYFRCZVGJ-UHFFFAOYSA-N
XLogP2.59
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-methyl-2-propan-2-ylidene-5H-1,4-diazepine?
The IUPAC name of 1-ethyl-5-methyl-2-propan-2-ylidene-5H-1,4-diazepine (CID 170954205) is 1-ethyl-5-methyl-2-propan-2-ylidene-5H-1,4-diazepine.
What is the SMILES notation for 1-ethyl-5-methyl-2-propan-2-ylidene-5H-1,4-diazepine?
The canonical SMILES for 1-ethyl-5-methyl-2-propan-2-ylidene-5H-1,4-diazepine is CCN1C=CC(C)N=CC1=C(C)C.
What is the InChIKey of 1-ethyl-5-methyl-2-propan-2-ylidene-5H-1,4-diazepine?
The InChIKey is NWILWFYFRCZVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-5-13-7-6-10(4)12-8-11(13)9(2)3/h6-8,10H,5H2,1-4H3.
What are the key properties of 1-ethyl-5-methyl-2-propan-2-ylidene-5H-1,4-diazepine?
1-ethyl-5-methyl-2-propan-2-ylidene-5H-1,4-diazepine has a molecular weight of 178.28 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-methyl-2-propan-2-ylidene-5H-1,4-diazepine is sourced from PubChem (CID 170954205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).