N'-methyl-N-[(2Z)-4-methyl-4-[(methylideneamino)methyl]hexa-2,5-dien-3-yl]ethanimidamide

C12H21N3 — CID 144527786

IUPACN'-methyl-N-[(2Z)-4-methyl-4-[(methylideneamino)methyl]hexa-2,5-dien-3-yl]ethanimidamide
SMILESC=CC(C)(CN=C)/C(=C/C)N/C(C)=N/C
InChIInChI=1S/C12H21N3/c1-7-11(15-10(3)14-6)12(4,8-2)9-13-5/h7-8H,2,5,9H2,1,3-4,6H3,(H,14,15)/b11-7-
InChIKeyYOACGONQQDURHV-XFFZJAGNSA-N
MW207.32 g/mol
LogP2.42
Rot. Bonds5

About N'-methyl-N-[(2Z)-4-methyl-4-[(methylideneamino)methyl]hexa-2,5-dien-3-yl]ethanimidamide

N'-methyl-N-[(2Z)-4-methyl-4-[(methylideneamino)methyl]hexa-2,5-dien-3-yl]ethanimidamide (PubChem CID 144527786) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is N'-methyl-N-[(2Z)-4-methyl-4-[(methylideneamino)methyl]hexa-2,5-dien-3-yl]ethanimidamide.

Molecular Properties

Compound NameN'-methyl-N-[(2Z)-4-methyl-4-[(methylideneamino)methyl]hexa-2,5-dien-3-yl]ethanimidamide
PubChem CID144527786
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC NameN'-methyl-N-[(2Z)-4-methyl-4-[(methylideneamino)methyl]hexa-2,5-dien-3-yl]ethanimidamide
SMILESC=CC(C)(CN=C)/C(=C/C)N/C(C)=N/C
InChIInChI=1S/C12H21N3/c1-7-11(15-10(3)14-6)12(4,8-2)9-13-5/h7-8H,2,5,9H2,1,3-4,6H3,(H,14,15)/b11-7-
InChIKeyYOACGONQQDURHV-XFFZJAGNSA-N
XLogP2.42
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Tert-butyl-2-propan-2-yl-1,4-dihydropyrimidine
CID 91449481
N-(3,3-dimethylbut-1-en-2-yl)-N'-ethenylpropanimidamide
CID 126547303
N-butyl-3,3,5-trimethyl-1H-pyrrol-2-imine
CID 137175445
N'-ethyl-N-[(E)-hex-3-en-3-yl]ethanimidamide
CID 139497311
ethane;(5Z,6E)-6-ethylidene-2-methyl-5-prop-2-enylidene-1,4-dihydropyrimidine
CID 144563363
N',2-dimethyl-N-[(Z)-4-methylpent-2-en-3-yl]propanimidamide
CID 174256134
N-[(Z)-4,4-dimethylpent-2-en-3-yl]-N'-propylethanimidamide
CID 143671300
4-tert-butyl-N-methyl-1H-azet-2-imine
CID 144023150

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(2Z)-4-methyl-4-[(methylideneamino)methyl]hexa-2,5-dien-3-yl]ethanimidamide?
The IUPAC name of N'-methyl-N-[(2Z)-4-methyl-4-[(methylideneamino)methyl]hexa-2,5-dien-3-yl]ethanimidamide (CID 144527786) is N'-methyl-N-[(2Z)-4-methyl-4-[(methylideneamino)methyl]hexa-2,5-dien-3-yl]ethanimidamide.
What is the SMILES notation for N'-methyl-N-[(2Z)-4-methyl-4-[(methylideneamino)methyl]hexa-2,5-dien-3-yl]ethanimidamide?
The canonical SMILES for N'-methyl-N-[(2Z)-4-methyl-4-[(methylideneamino)methyl]hexa-2,5-dien-3-yl]ethanimidamide is C=CC(C)(CN=C)/C(=C/C)N/C(C)=N/C.
What is the InChIKey of N'-methyl-N-[(2Z)-4-methyl-4-[(methylideneamino)methyl]hexa-2,5-dien-3-yl]ethanimidamide?
The InChIKey is YOACGONQQDURHV-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H21N3/c1-7-11(15-10(3)14-6)12(4,8-2)9-13-5/h7-8H,2,5,9H2,1,3-4,6H3,(H,14,15)/b11-7-.
What are the key properties of N'-methyl-N-[(2Z)-4-methyl-4-[(methylideneamino)methyl]hexa-2,5-dien-3-yl]ethanimidamide?
N'-methyl-N-[(2Z)-4-methyl-4-[(methylideneamino)methyl]hexa-2,5-dien-3-yl]ethanimidamide has a molecular weight of 207.32 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(2Z)-4-methyl-4-[(methylideneamino)methyl]hexa-2,5-dien-3-yl]ethanimidamide is sourced from PubChem (CID 144527786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).