(5Z)-4,7-ditert-butyl-5-ethylidene-2-methyl-1,4-dihydro-1,3-diazepine

C16H28N2 — CID 123273723

IUPAC(5Z)-4,7-ditert-butyl-5-ethylidene-2-methyl-1,4-dihydro-1,3-diazepine
SMILESC/C=C1/C=C(C(C)(C)C)NC(C)=NC1C(C)(C)C
InChIInChI=1S/C16H28N2/c1-9-12-10-13(15(3,4)5)17-11(2)18-14(12)16(6,7)8/h9-10,14H,1-8H3,(H,17,18)/b12-9-
InChIKeyHOSZKAGTNBCPEE-XFXZXTDPSA-N
MW248.41 g/mol
LogP4.30
Rot. Bonds

About (5Z)-4,7-ditert-butyl-5-ethylidene-2-methyl-1,4-dihydro-1,3-diazepine

(5Z)-4,7-ditert-butyl-5-ethylidene-2-methyl-1,4-dihydro-1,3-diazepine (PubChem CID 123273723) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is (5Z)-4,7-ditert-butyl-5-ethylidene-2-methyl-1,4-dihydro-1,3-diazepine.

Molecular Properties

Compound Name(5Z)-4,7-ditert-butyl-5-ethylidene-2-methyl-1,4-dihydro-1,3-diazepine
PubChem CID123273723
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name(5Z)-4,7-ditert-butyl-5-ethylidene-2-methyl-1,4-dihydro-1,3-diazepine
SMILESC/C=C1/C=C(C(C)(C)C)NC(C)=NC1C(C)(C)C
InChIInChI=1S/C16H28N2/c1-9-12-10-13(15(3,4)5)17-11(2)18-14(12)16(6,7)8/h9-10,14H,1-8H3,(H,17,18)/b12-9-
InChIKeyHOSZKAGTNBCPEE-XFXZXTDPSA-N
XLogP4.30
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4E)-3,4-dimethyl-3-propan-2-ylhepta-1,4,6-trien-2-yl]-N'-methylethanimidamide
CID 88572439
N-(3,4-dimethyl-3-propan-2-ylhepta-1,4,6-trien-2-yl)-N'-methylethanimidamide
CID 123512382
2-methyl-8-methylidene-7-nona-3,6,8-trienyl-4-propyl-4,5-dihydro-1H-1,3-diazocine
CID 123682734
(Z)-2-[(E)-[(4E)-2-tert-butyl-4-ethylidene-1H-imidazol-5-ylidene]methyl]-4,4-dimethylpent-1-en-1-amine
CID 130457049
4-Tert-butyl-2,6-dimethyl-1,4-dihydropyrimidine
CID 134478713
ethene;N'-[(4Z,6Z)-octa-4,6-dien-2-yl]-N-prop-1-en-2-ylcyclohepta-1,3,6-triene-1-carboximidamide
CID 145174461
7-Ethyl-5-methyl-2,5-dipropyl-1,4-dihydro-1,3-diazepine
CID 164856300
N-prop-1-en-2-yl-N'-(5,5,6-trimethylcyclohepta-1,3,6-trien-1-yl)ethanimidamide
CID 170129361
(4E)-2-[(5R)-4-tert-butyl-5-methylcyclohepta-1,3,6-trien-1-yl]-6-methyl-4-(2-methylprop-2-enylidene)-1H-1,3,5-triazine
CID 176519290
N-[3-[4-(but-1-en-2-ylamino)cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]-N'-(3,3-dimethylbutyl)ethanimidamide
CID 143053469
N'-[(4Z,6Z)-octa-4,6-dien-2-yl]-N-prop-1-en-2-ylcyclohepta-1,3,6-triene-1-carboximidamide
CID 145174462

Frequently Asked Questions

What is the IUPAC name of (5Z)-4,7-ditert-butyl-5-ethylidene-2-methyl-1,4-dihydro-1,3-diazepine?
The IUPAC name of (5Z)-4,7-ditert-butyl-5-ethylidene-2-methyl-1,4-dihydro-1,3-diazepine (CID 123273723) is (5Z)-4,7-ditert-butyl-5-ethylidene-2-methyl-1,4-dihydro-1,3-diazepine.
What is the SMILES notation for (5Z)-4,7-ditert-butyl-5-ethylidene-2-methyl-1,4-dihydro-1,3-diazepine?
The canonical SMILES for (5Z)-4,7-ditert-butyl-5-ethylidene-2-methyl-1,4-dihydro-1,3-diazepine is C/C=C1/C=C(C(C)(C)C)NC(C)=NC1C(C)(C)C.
What is the InChIKey of (5Z)-4,7-ditert-butyl-5-ethylidene-2-methyl-1,4-dihydro-1,3-diazepine?
The InChIKey is HOSZKAGTNBCPEE-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H28N2/c1-9-12-10-13(15(3,4)5)17-11(2)18-14(12)16(6,7)8/h9-10,14H,1-8H3,(H,17,18)/b12-9-.
What are the key properties of (5Z)-4,7-ditert-butyl-5-ethylidene-2-methyl-1,4-dihydro-1,3-diazepine?
(5Z)-4,7-ditert-butyl-5-ethylidene-2-methyl-1,4-dihydro-1,3-diazepine has a molecular weight of 248.41 g/mol, XLogP of 4.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4,7-ditert-butyl-5-ethylidene-2-methyl-1,4-dihydro-1,3-diazepine is sourced from PubChem (CID 123273723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).