1-butyl-5,6-ditert-butyl-4-methyl-2,7-dihydro-1,4-diazepin-3-one

C18H34N2O — CID 20872138

IUPAC1-butyl-5,6-ditert-butyl-4-methyl-2,7-dihydro-1,4-diazepin-3-one
SMILESCCCCN1CC(=O)N(C)C(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C18H34N2O/c1-9-10-11-20-12-14(17(2,3)4)16(18(5,6)7)19(8)15(21)13-20/h9-13H2,1-8H3
InChIKeyMJDWONAVDBLMQR-UHFFFAOYSA-N
MW294.48 g/mol
LogP3.91
Rot. Bonds3

About 1-butyl-5,6-ditert-butyl-4-methyl-2,7-dihydro-1,4-diazepin-3-one

1-butyl-5,6-ditert-butyl-4-methyl-2,7-dihydro-1,4-diazepin-3-one (PubChem CID 20872138) has the molecular formula C18H34N2O and a molecular weight of 294.48 g/mol. Its IUPAC name is 1-butyl-5,6-ditert-butyl-4-methyl-2,7-dihydro-1,4-diazepin-3-one.

Molecular Properties

Compound Name1-butyl-5,6-ditert-butyl-4-methyl-2,7-dihydro-1,4-diazepin-3-one
PubChem CID20872138
Molecular FormulaC18H34N2O
Molecular Weight294.48 g/mol
Exact Mass294.27
IUPAC Name1-butyl-5,6-ditert-butyl-4-methyl-2,7-dihydro-1,4-diazepin-3-one
SMILESCCCCN1CC(=O)N(C)C(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C18H34N2O/c1-9-10-11-20-12-14(17(2,3)4)16(18(5,6)7)19(8)15(21)13-20/h9-13H2,1-8H3
InChIKeyMJDWONAVDBLMQR-UHFFFAOYSA-N
XLogP3.91
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5,6-ditert-butyl-4-methyl-2,7-dihydro-1,4-diazepin-3-one?
The IUPAC name of 1-butyl-5,6-ditert-butyl-4-methyl-2,7-dihydro-1,4-diazepin-3-one (CID 20872138) is 1-butyl-5,6-ditert-butyl-4-methyl-2,7-dihydro-1,4-diazepin-3-one.
What is the SMILES notation for 1-butyl-5,6-ditert-butyl-4-methyl-2,7-dihydro-1,4-diazepin-3-one?
The canonical SMILES for 1-butyl-5,6-ditert-butyl-4-methyl-2,7-dihydro-1,4-diazepin-3-one is CCCCN1CC(=O)N(C)C(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 1-butyl-5,6-ditert-butyl-4-methyl-2,7-dihydro-1,4-diazepin-3-one?
The InChIKey is MJDWONAVDBLMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O/c1-9-10-11-20-12-14(17(2,3)4)16(18(5,6)7)19(8)15(21)13-20/h9-13H2,1-8H3.
What are the key properties of 1-butyl-5,6-ditert-butyl-4-methyl-2,7-dihydro-1,4-diazepin-3-one?
1-butyl-5,6-ditert-butyl-4-methyl-2,7-dihydro-1,4-diazepin-3-one has a molecular weight of 294.48 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5,6-ditert-butyl-4-methyl-2,7-dihydro-1,4-diazepin-3-one is sourced from PubChem (CID 20872138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).