(5Z)-5-[(Z)-but-2-enylidene]-4-ethenyl-N,N,2-trimethyl-4,6-dihydro-1,3-diazepin-7-amine

C14H21N3 — CID 142229546

IUPAC(5Z)-5-[(Z)-but-2-enylidene]-4-ethenyl-N,N,2-trimethyl-4,6-dihydro-1,3-diazepin-7-amine
SMILESC=CC1N=C(C)N=C(N(C)C)C/C1=C/C=C\C
InChIInChI=1S/C14H21N3/c1-6-8-9-12-10-14(17(4)5)16-11(3)15-13(12)7-2/h6-9,13H,2,10H2,1,3-5H3/b8-6-,12-9-
InChIKeyMKMJSNPURWDOSQ-VOZBMUDTSA-N
MW231.34 g/mol
LogP2.83
Rot. Bonds2

About (5Z)-5-[(Z)-but-2-enylidene]-4-ethenyl-N,N,2-trimethyl-4,6-dihydro-1,3-diazepin-7-amine

(5Z)-5-[(Z)-but-2-enylidene]-4-ethenyl-N,N,2-trimethyl-4,6-dihydro-1,3-diazepin-7-amine (PubChem CID 142229546) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is (5Z)-5-[(Z)-but-2-enylidene]-4-ethenyl-N,N,2-trimethyl-4,6-dihydro-1,3-diazepin-7-amine.

Molecular Properties

Compound Name(5Z)-5-[(Z)-but-2-enylidene]-4-ethenyl-N,N,2-trimethyl-4,6-dihydro-1,3-diazepin-7-amine
PubChem CID142229546
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name(5Z)-5-[(Z)-but-2-enylidene]-4-ethenyl-N,N,2-trimethyl-4,6-dihydro-1,3-diazepin-7-amine
SMILESC=CC1N=C(C)N=C(N(C)C)C/C1=C/C=C\C
InChIInChI=1S/C14H21N3/c1-6-8-9-12-10-14(17(4)5)16-11(3)15-13(12)7-2/h6-9,13H,2,10H2,1,3-5H3/b8-6-,12-9-
InChIKeyMKMJSNPURWDOSQ-VOZBMUDTSA-N
XLogP2.83
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-3,6,7,8-tetrahydrocyclopenta[b]azepin-2-amine
CID 85844532
(4R)-5-[(1Z)-buta-1,3-dienyl]-2-[(E)-hept-3-en-4-yl]-1,4-dimethyl-4,5-dihydroimidazole
CID 89192494
3-but-1-en-2-yl-N-propan-2-yl-5,6-dihydro-2H-azepin-7-amine
CID 129082407
1,7-dimethyl-6,7-dihydro-5H-pyrrolo[2,3-b]azepine;ethane
CID 141789634
ethane;N,N,2-trimethyl-8,8a-dihydroquinazolin-4-amine
CID 142228891
N,N,2-trimethyl-8,8a-dihydroquinazolin-4-amine
CID 142228892
(5E)-N,N,2,4-tetramethyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-amine
CID 142229076
N,N,2-trimethyl-9,9a-dihydro-8H-cyclohepta[d]pyrimidin-4-amine
CID 142230302
N,N,4-trimethyl-3,5-diazabicyclo[5.5.0]dodeca-1(12),2,4,7,10-pentaen-2-amine
CID 142230500
1,7-dimethyl-6,7-dihydro-5H-pyrrolo[2,3-b]azepine
CID 141789635
2-hexan-2-yl-N,N-dimethyl-9aH-cyclohepta[d]pyrimidin-4-amine
CID 142228302
N,N,2-trimethyl-9aH-cyclohepta[d]pyrimidin-4-amine
CID 142228482

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(Z)-but-2-enylidene]-4-ethenyl-N,N,2-trimethyl-4,6-dihydro-1,3-diazepin-7-amine?
The IUPAC name of (5Z)-5-[(Z)-but-2-enylidene]-4-ethenyl-N,N,2-trimethyl-4,6-dihydro-1,3-diazepin-7-amine (CID 142229546) is (5Z)-5-[(Z)-but-2-enylidene]-4-ethenyl-N,N,2-trimethyl-4,6-dihydro-1,3-diazepin-7-amine.
What is the SMILES notation for (5Z)-5-[(Z)-but-2-enylidene]-4-ethenyl-N,N,2-trimethyl-4,6-dihydro-1,3-diazepin-7-amine?
The canonical SMILES for (5Z)-5-[(Z)-but-2-enylidene]-4-ethenyl-N,N,2-trimethyl-4,6-dihydro-1,3-diazepin-7-amine is C=CC1N=C(C)N=C(N(C)C)C/C1=C/C=C\C.
What is the InChIKey of (5Z)-5-[(Z)-but-2-enylidene]-4-ethenyl-N,N,2-trimethyl-4,6-dihydro-1,3-diazepin-7-amine?
The InChIKey is MKMJSNPURWDOSQ-VOZBMUDTSA-N. The full InChI is InChI=1S/C14H21N3/c1-6-8-9-12-10-14(17(4)5)16-11(3)15-13(12)7-2/h6-9,13H,2,10H2,1,3-5H3/b8-6-,12-9-.
What are the key properties of (5Z)-5-[(Z)-but-2-enylidene]-4-ethenyl-N,N,2-trimethyl-4,6-dihydro-1,3-diazepin-7-amine?
(5Z)-5-[(Z)-but-2-enylidene]-4-ethenyl-N,N,2-trimethyl-4,6-dihydro-1,3-diazepin-7-amine has a molecular weight of 231.34 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(Z)-but-2-enylidene]-4-ethenyl-N,N,2-trimethyl-4,6-dihydro-1,3-diazepin-7-amine is sourced from PubChem (CID 142229546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).