2-chloro-N'-[2-methoxy-5-(2-phenylpropan-2-yl)phenyl]ethanimidamide

C18H21ClN2O — CID 169365601

IUPAC2-chloro-N'-[2-methoxy-5-(2-phenylpropan-2-yl)phenyl]ethanimidamide
SMILESCOc1ccc(C(C)(C)c2ccccc2)cc1/N=C(/N)CCl
InChIInChI=1S/C18H21ClN2O/c1-18(2,13-7-5-4-6-8-13)14-9-10-16(22-3)15(11-14)21-17(20)12-19/h4-11H,12H2,1-3H3,(H2,20,21)
InChIKeyTWXQKPDJEPQPDA-UHFFFAOYSA-N
MW316.83 g/mol
LogP4.25
Rot. Bonds5

About 2-chloro-N'-[2-methoxy-5-(2-phenylpropan-2-yl)phenyl]ethanimidamide

2-chloro-N'-[2-methoxy-5-(2-phenylpropan-2-yl)phenyl]ethanimidamide (PubChem CID 169365601) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is 2-chloro-N'-[2-methoxy-5-(2-phenylpropan-2-yl)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[2-methoxy-5-(2-phenylpropan-2-yl)phenyl]ethanimidamide
PubChem CID169365601
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name2-chloro-N'-[2-methoxy-5-(2-phenylpropan-2-yl)phenyl]ethanimidamide
SMILESCOc1ccc(C(C)(C)c2ccccc2)cc1/N=C(/N)CCl
InChIInChI=1S/C18H21ClN2O/c1-18(2,13-7-5-4-6-8-13)14-9-10-16(22-3)15(11-14)21-17(20)12-19/h4-11H,12H2,1-3H3,(H2,20,21)
InChIKeyTWXQKPDJEPQPDA-UHFFFAOYSA-N
XLogP4.25
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-tert-butyl-2-methoxyphenyl)-2-chloroethanimidamide
CID 169369525
2-chloro-N'-[2-methoxy-5-(trifluoromethyl)phenyl]ethanimidamide
CID 169369585
2-methoxy-5-(2-phenylpropan-2-yl)aniline;hydrochloride
CID 2757944
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N-methylbenzamide
CID 169366293
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide
CID 169365940
2-chloro-N'-(4-chloro-2,5-dimethoxyphenyl)ethanimidamide
CID 169369656
N'-[5-tert-butyl-2-(4-tert-butylphenyl)phenyl]-2-chloroethanimidamide
CID 169365728
2-[(1-amino-2-chloroethylidene)amino]-N-(3,4-dimethoxyphenyl)benzamide
CID 169369448
2-chloro-N'-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]ethanimidamide
CID 169367879
N'-(5-chloro-2-methoxyphenyl)propanimidamide
CID 63178327
2,2-bis[2-methoxy-5-(2-phenylpropan-2-yl)phenyl]-N-phenylethenimine
CID 118642792
2-chloro-N'-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)ethanimidamide
CID 169368516

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[2-methoxy-5-(2-phenylpropan-2-yl)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[2-methoxy-5-(2-phenylpropan-2-yl)phenyl]ethanimidamide (CID 169365601) is 2-chloro-N'-[2-methoxy-5-(2-phenylpropan-2-yl)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[2-methoxy-5-(2-phenylpropan-2-yl)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[2-methoxy-5-(2-phenylpropan-2-yl)phenyl]ethanimidamide is COc1ccc(C(C)(C)c2ccccc2)cc1/N=C(/N)CCl.
What is the InChIKey of 2-chloro-N'-[2-methoxy-5-(2-phenylpropan-2-yl)phenyl]ethanimidamide?
The InChIKey is TWXQKPDJEPQPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O/c1-18(2,13-7-5-4-6-8-13)14-9-10-16(22-3)15(11-14)21-17(20)12-19/h4-11H,12H2,1-3H3,(H2,20,21).
What are the key properties of 2-chloro-N'-[2-methoxy-5-(2-phenylpropan-2-yl)phenyl]ethanimidamide?
2-chloro-N'-[2-methoxy-5-(2-phenylpropan-2-yl)phenyl]ethanimidamide has a molecular weight of 316.83 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-methoxy-5-(2-phenylpropan-2-yl)phenyl]ethanimidamide is sourced from PubChem (CID 169365601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).