N'-[(3-chloro-4-ethoxyphenyl)methyl]azetidine-1-carboximidamide

C13H18ClN3O — CID 122096001

IUPACN'-[(3-chloro-4-ethoxyphenyl)methyl]azetidine-1-carboximidamide
SMILESCCOc1ccc(C/N=C(\N)N2CCC2)cc1Cl
InChIInChI=1S/C13H18ClN3O/c1-2-18-12-5-4-10(8-11(12)14)9-16-13(15)17-6-3-7-17/h4-5,8H,2-3,6-7,9H2,1H3,(H2,15,16)
InChIKeyWFBKCGPRXVOLAI-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.26
Rot. Bonds4

About N'-[(3-chloro-4-ethoxyphenyl)methyl]azetidine-1-carboximidamide

N'-[(3-chloro-4-ethoxyphenyl)methyl]azetidine-1-carboximidamide (PubChem CID 122096001) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is N'-[(3-chloro-4-ethoxyphenyl)methyl]azetidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(3-chloro-4-ethoxyphenyl)methyl]azetidine-1-carboximidamide
PubChem CID122096001
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC NameN'-[(3-chloro-4-ethoxyphenyl)methyl]azetidine-1-carboximidamide
SMILESCCOc1ccc(C/N=C(\N)N2CCC2)cc1Cl
InChIInChI=1S/C13H18ClN3O/c1-2-18-12-5-4-10(8-11(12)14)9-16-13(15)17-6-3-7-17/h4-5,8H,2-3,6-7,9H2,1H3,(H2,15,16)
InChIKeyWFBKCGPRXVOLAI-UHFFFAOYSA-N
XLogP2.26
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.26
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'}

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Related Compounds

N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111809132
2-[(3-chloro-4-ethoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 11957305
N'-[(3-chloro-4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119164646
N'-[2-(3,4-diethoxyphenyl)ethyl]piperidine-1-carboximidamide
CID 111026080
N'-[2-(3,4-diethoxyphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111026079
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111049618
N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111096768
N'-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 142720621
N'-[(3-chloro-4-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111045706
2-[[3-chloro-4-(2-sulfanylethoxy)phenyl]methyl]guanidine
CID 144552133
N'-[(6-chloro-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111041986
(3-chloro-4-ethoxyphenyl)-piperidin-1-ylmethanone
CID 95970604

Frequently Asked Questions

What is the IUPAC name of N'-[(3-chloro-4-ethoxyphenyl)methyl]azetidine-1-carboximidamide?
The IUPAC name of N'-[(3-chloro-4-ethoxyphenyl)methyl]azetidine-1-carboximidamide (CID 122096001) is N'-[(3-chloro-4-ethoxyphenyl)methyl]azetidine-1-carboximidamide.
What is the SMILES notation for N'-[(3-chloro-4-ethoxyphenyl)methyl]azetidine-1-carboximidamide?
The canonical SMILES for N'-[(3-chloro-4-ethoxyphenyl)methyl]azetidine-1-carboximidamide is CCOc1ccc(C/N=C(\N)N2CCC2)cc1Cl.
What is the InChIKey of N'-[(3-chloro-4-ethoxyphenyl)methyl]azetidine-1-carboximidamide?
The InChIKey is WFBKCGPRXVOLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-2-18-12-5-4-10(8-11(12)14)9-16-13(15)17-6-3-7-17/h4-5,8H,2-3,6-7,9H2,1H3,(H2,15,16).
What are the key properties of N'-[(3-chloro-4-ethoxyphenyl)methyl]azetidine-1-carboximidamide?
N'-[(3-chloro-4-ethoxyphenyl)methyl]azetidine-1-carboximidamide has a molecular weight of 267.76 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chloro-4-ethoxyphenyl)methyl]azetidine-1-carboximidamide is sourced from PubChem (CID 122096001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).