(Z)-3-amino-N'-[3-(azetidin-1-yl)-3-imino-1-(methylamino)prop-1-enyl]but-2-enimidamide

C11H20N6 — CID 163511950

IUPAC(Z)-3-amino-N'-[3-(azetidin-1-yl)-3-imino-1-(methylamino)prop-1-enyl]but-2-enimidamide
SMILES[H]/N=C(\C=C(N=C(N)/C=C(/C)N)NC)N1CCC1
InChIInChI=1S/C11H20N6/c1-8(12)6-9(13)16-11(15-2)7-10(14)17-4-3-5-17/h6-7,14-15H,3-5,12H2,1-2H3,(H2,13,16)/b8-6-,11-7?,14-10+
InChIKeyPAQNYLAUYNWEIB-MAIHYMSVSA-N
MW236.32 g/mol
LogP-0.05
Rot. Bonds4

About (Z)-3-amino-N'-[3-(azetidin-1-yl)-3-imino-1-(methylamino)prop-1-enyl]but-2-enimidamide

(Z)-3-amino-N'-[3-(azetidin-1-yl)-3-imino-1-(methylamino)prop-1-enyl]but-2-enimidamide (PubChem CID 163511950) has the molecular formula C11H20N6 and a molecular weight of 236.32 g/mol. Its IUPAC name is (Z)-3-amino-N'-[3-(azetidin-1-yl)-3-imino-1-(methylamino)prop-1-enyl]but-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-amino-N'-[3-(azetidin-1-yl)-3-imino-1-(methylamino)prop-1-enyl]but-2-enimidamide
PubChem CID163511950
Molecular FormulaC11H20N6
Molecular Weight236.32 g/mol
Exact Mass236.17
IUPAC Name(Z)-3-amino-N'-[3-(azetidin-1-yl)-3-imino-1-(methylamino)prop-1-enyl]but-2-enimidamide
SMILES[H]/N=C(\C=C(N=C(N)/C=C(/C)N)NC)N1CCC1
InChIInChI=1S/C11H20N6/c1-8(12)6-9(13)16-11(15-2)7-10(14)17-4-3-5-17/h6-7,14-15H,3-5,12H2,1-2H3,(H2,13,16)/b8-6-,11-7?,14-10+
InChIKeyPAQNYLAUYNWEIB-MAIHYMSVSA-N
XLogP-0.05
TPSA103.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-imino-N-methyl-1-[(4-methyl-1H-azet-2-ylidene)amino]-3-piperazin-1-ylprop-1-en-1-amine
CID 163583534
3-amino-N'-[1-amino-3-(azetidin-1-yl)-3-iminoprop-1-enyl]but-2-enimidamide
CID 173497880

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N'-[3-(azetidin-1-yl)-3-imino-1-(methylamino)prop-1-enyl]but-2-enimidamide?
The IUPAC name of (Z)-3-amino-N'-[3-(azetidin-1-yl)-3-imino-1-(methylamino)prop-1-enyl]but-2-enimidamide (CID 163511950) is (Z)-3-amino-N'-[3-(azetidin-1-yl)-3-imino-1-(methylamino)prop-1-enyl]but-2-enimidamide.
What is the SMILES notation for (Z)-3-amino-N'-[3-(azetidin-1-yl)-3-imino-1-(methylamino)prop-1-enyl]but-2-enimidamide?
The canonical SMILES for (Z)-3-amino-N'-[3-(azetidin-1-yl)-3-imino-1-(methylamino)prop-1-enyl]but-2-enimidamide is [H]/N=C(\C=C(N=C(N)/C=C(/C)N)NC)N1CCC1.
What is the InChIKey of (Z)-3-amino-N'-[3-(azetidin-1-yl)-3-imino-1-(methylamino)prop-1-enyl]but-2-enimidamide?
The InChIKey is PAQNYLAUYNWEIB-MAIHYMSVSA-N. The full InChI is InChI=1S/C11H20N6/c1-8(12)6-9(13)16-11(15-2)7-10(14)17-4-3-5-17/h6-7,14-15H,3-5,12H2,1-2H3,(H2,13,16)/b8-6-,11-7?,14-10+.
What are the key properties of (Z)-3-amino-N'-[3-(azetidin-1-yl)-3-imino-1-(methylamino)prop-1-enyl]but-2-enimidamide?
(Z)-3-amino-N'-[3-(azetidin-1-yl)-3-imino-1-(methylamino)prop-1-enyl]but-2-enimidamide has a molecular weight of 236.32 g/mol, XLogP of -0.05, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N'-[3-(azetidin-1-yl)-3-imino-1-(methylamino)prop-1-enyl]but-2-enimidamide is sourced from PubChem (CID 163511950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).