2-methoxyethyl N-(3,4-dichlorobenzoyl)-N'-(3-phenylpropyl)carbamimidate

C20H22Cl2N2O3 — CID 46125593

IUPAC2-methoxyethyl N-(3,4-dichlorobenzoyl)-N'-(3-phenylpropyl)carbamimidate
SMILESCOCCO/C(=N\CCCc1ccccc1)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H22Cl2N2O3/c1-26-12-13-27-20(23-11-5-8-15-6-3-2-4-7-15)24-19(25)16-9-10-17(21)18(22)14-16/h2-4,6-7,9-10,14H,5,8,11-13H2,1H3,(H,23,24,25)
InChIKeyNBCMLJODIRBXCZ-UHFFFAOYSA-N
MW409.31 g/mol
LogP4.38
Rot. Bonds8

About 2-methoxyethyl N-(3,4-dichlorobenzoyl)-N'-(3-phenylpropyl)carbamimidate

2-methoxyethyl N-(3,4-dichlorobenzoyl)-N'-(3-phenylpropyl)carbamimidate (PubChem CID 46125593) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is 2-methoxyethyl N-(3,4-dichlorobenzoyl)-N'-(3-phenylpropyl)carbamimidate.

Molecular Properties

Compound Name2-methoxyethyl N-(3,4-dichlorobenzoyl)-N'-(3-phenylpropyl)carbamimidate
PubChem CID46125593
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Name2-methoxyethyl N-(3,4-dichlorobenzoyl)-N'-(3-phenylpropyl)carbamimidate
SMILESCOCCO/C(=N\CCCc1ccccc1)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H22Cl2N2O3/c1-26-12-13-27-20(23-11-5-8-15-6-3-2-4-7-15)24-19(25)16-9-10-17(21)18(22)14-16/h2-4,6-7,9-10,14H,5,8,11-13H2,1H3,(H,23,24,25)
InChIKeyNBCMLJODIRBXCZ-UHFFFAOYSA-N
XLogP4.38
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl N-(3,4-dichlorobenzoyl)-N'-propylcarbamimidate
CID 7493286
2-ethoxyethyl N-(3,4-dichlorobenzoyl)-N'-propylcarbamimidate
CID 7237354
ethyl N-(2-methylbenzoyl)-N'-(3-phenylpropyl)carbamimidate
CID 7414333
2-ethoxyethyl N'-(cyclopropylmethyl)-N-(3,4-dichlorobenzoyl)carbamimidate
CID 7283313
methyl N-(3,4-dichlorobenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidate
CID 7230477
propyl N-(3,4-dichlorobenzoyl)-N'-[(2R)-5-(diethylamino)pentan-2-yl]carbamimidate
CID 7418573
2-methoxyethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbenzoyl)carbamimidate
CID 3973914
propan-2-yl N-(furan-2-carbonyl)-N'-(3-phenylpropyl)carbamimidate
CID 4235851
1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 18351990
[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 4803829
1-amino-3-(2-methoxyethyl)-2-(3-phenylpropyl)guanidine
CID 116513509
propyl N'-benzyl-N-(3-fluorobenzoyl)carbamimidate
CID 4131696

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-(3,4-dichlorobenzoyl)-N'-(3-phenylpropyl)carbamimidate?
The IUPAC name of 2-methoxyethyl N-(3,4-dichlorobenzoyl)-N'-(3-phenylpropyl)carbamimidate (CID 46125593) is 2-methoxyethyl N-(3,4-dichlorobenzoyl)-N'-(3-phenylpropyl)carbamimidate.
What is the SMILES notation for 2-methoxyethyl N-(3,4-dichlorobenzoyl)-N'-(3-phenylpropyl)carbamimidate?
The canonical SMILES for 2-methoxyethyl N-(3,4-dichlorobenzoyl)-N'-(3-phenylpropyl)carbamimidate is COCCO/C(=N\CCCc1ccccc1)NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-methoxyethyl N-(3,4-dichlorobenzoyl)-N'-(3-phenylpropyl)carbamimidate?
The InChIKey is NBCMLJODIRBXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3/c1-26-12-13-27-20(23-11-5-8-15-6-3-2-4-7-15)24-19(25)16-9-10-17(21)18(22)14-16/h2-4,6-7,9-10,14H,5,8,11-13H2,1H3,(H,23,24,25).
What are the key properties of 2-methoxyethyl N-(3,4-dichlorobenzoyl)-N'-(3-phenylpropyl)carbamimidate?
2-methoxyethyl N-(3,4-dichlorobenzoyl)-N'-(3-phenylpropyl)carbamimidate has a molecular weight of 409.31 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-(3,4-dichlorobenzoyl)-N'-(3-phenylpropyl)carbamimidate is sourced from PubChem (CID 46125593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).