N-[(1E)-3-chloropenta-1,3-dienyl]-N'-[(1E)-2-[(dimethylamino)methyl]penta-1,3-dienyl]methanimidamide

C14H22ClN3 — CID 123255426

IUPACN-[(1E)-3-chloropenta-1,3-dienyl]-N'-[(1E)-2-[(dimethylamino)methyl]penta-1,3-dienyl]methanimidamide
SMILESCC=C/C(=C\N=C\N/C=C/C(Cl)=CC)CN(C)C
InChIInChI=1S/C14H22ClN3/c1-5-7-13(11-18(3)4)10-17-12-16-9-8-14(15)6-2/h5-10,12H,11H2,1-4H3,(H,16,17)/b7-5?,9-8+,13-10+,14-6?
InChIKeySWQAVROUGABUNQ-DIAWMNCXSA-N
MW267.80 g/mol
LogP3.28
Rot. Bonds7

About N-[(1E)-3-chloropenta-1,3-dienyl]-N'-[(1E)-2-[(dimethylamino)methyl]penta-1,3-dienyl]methanimidamide

N-[(1E)-3-chloropenta-1,3-dienyl]-N'-[(1E)-2-[(dimethylamino)methyl]penta-1,3-dienyl]methanimidamide (PubChem CID 123255426) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is N-[(1E)-3-chloropenta-1,3-dienyl]-N'-[(1E)-2-[(dimethylamino)methyl]penta-1,3-dienyl]methanimidamide.

Molecular Properties

Compound NameN-[(1E)-3-chloropenta-1,3-dienyl]-N'-[(1E)-2-[(dimethylamino)methyl]penta-1,3-dienyl]methanimidamide
PubChem CID123255426
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC NameN-[(1E)-3-chloropenta-1,3-dienyl]-N'-[(1E)-2-[(dimethylamino)methyl]penta-1,3-dienyl]methanimidamide
SMILESCC=C/C(=C\N=C\N/C=C/C(Cl)=CC)CN(C)C
InChIInChI=1S/C14H22ClN3/c1-5-7-13(11-18(3)4)10-17-12-16-9-8-14(15)6-2/h5-10,12H,11H2,1-4H3,(H,16,17)/b7-5?,9-8+,13-10+,14-6?
InChIKeySWQAVROUGABUNQ-DIAWMNCXSA-N
XLogP3.28
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.28
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': 'polyene', 'substructure': 'N/A'}

Analyze N-[(1E)-3-chloropenta-1,3-dienyl]-N'-[(1E)-2-[(dimethylamino)methyl]penta-1,3-dienyl]methanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3E)-4-chloropenta-1,3-dien-2-yl]-1,4-dihydropyrimidine
CID 123798047
5-chloro-7-cyclohexa-1,5-dien-1-yl-1H-1,3-diazepine
CID 123969056
N-[(1Z,3E)-1-amino-2-methylhexa-1,3,5-trien-3-yl]-N'-methylmethanimidamide
CID 129288826
(2E)-2-chloro-3,5-dimethylhexa-2,4-diene;N'-methyl-N-(2-methylprop-1-enyl)methanimidamide
CID 144991470
N'-[(Z)-[(2E)-2-ethylidene-1H-pyrrol-3-ylidene]methyl]carbamimidoyl chloride
CID 174245003
1H-imidazol-1-ium;palladium;1,3,5-trimethylbenzene-6-ide;chloride
CID 174996722
N-[(3Z,5E)-5-chloro-2,2-dimethylhepta-3,5-dienyl]-N'-methylmethanimidamide
CID 143160526

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-3-chloropenta-1,3-dienyl]-N'-[(1E)-2-[(dimethylamino)methyl]penta-1,3-dienyl]methanimidamide?
The IUPAC name of N-[(1E)-3-chloropenta-1,3-dienyl]-N'-[(1E)-2-[(dimethylamino)methyl]penta-1,3-dienyl]methanimidamide (CID 123255426) is N-[(1E)-3-chloropenta-1,3-dienyl]-N'-[(1E)-2-[(dimethylamino)methyl]penta-1,3-dienyl]methanimidamide.
What is the SMILES notation for N-[(1E)-3-chloropenta-1,3-dienyl]-N'-[(1E)-2-[(dimethylamino)methyl]penta-1,3-dienyl]methanimidamide?
The canonical SMILES for N-[(1E)-3-chloropenta-1,3-dienyl]-N'-[(1E)-2-[(dimethylamino)methyl]penta-1,3-dienyl]methanimidamide is CC=C/C(=C\N=C\N/C=C/C(Cl)=CC)CN(C)C.
What is the InChIKey of N-[(1E)-3-chloropenta-1,3-dienyl]-N'-[(1E)-2-[(dimethylamino)methyl]penta-1,3-dienyl]methanimidamide?
The InChIKey is SWQAVROUGABUNQ-DIAWMNCXSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-5-7-13(11-18(3)4)10-17-12-16-9-8-14(15)6-2/h5-10,12H,11H2,1-4H3,(H,16,17)/b7-5?,9-8+,13-10+,14-6?.
What are the key properties of N-[(1E)-3-chloropenta-1,3-dienyl]-N'-[(1E)-2-[(dimethylamino)methyl]penta-1,3-dienyl]methanimidamide?
N-[(1E)-3-chloropenta-1,3-dienyl]-N'-[(1E)-2-[(dimethylamino)methyl]penta-1,3-dienyl]methanimidamide has a molecular weight of 267.80 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-3-chloropenta-1,3-dienyl]-N'-[(1E)-2-[(dimethylamino)methyl]penta-1,3-dienyl]methanimidamide is sourced from PubChem (CID 123255426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).