2-methoxyethyl N-(4-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate

C18H28N3O4+ — CID 7226715

IUPAC2-methoxyethyl N-(4-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate
SMILESCOCCO/C(=N\CC[NH+]1CCCC1)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H27N3O4/c1-23-13-14-25-18(19-9-12-21-10-3-4-11-21)20-17(22)15-5-7-16(24-2)8-6-15/h5-8H,3-4,9-14H2,1-2H3,(H,19,20,22)/p+1
InChIKeyNRYQQECRXLKDNP-UHFFFAOYSA-O
MW350.44 g/mol
LogP0.12
Rot. Bonds8

About 2-methoxyethyl N-(4-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate

2-methoxyethyl N-(4-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate (PubChem CID 7226715) has the molecular formula C18H28N3O4+ and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-methoxyethyl N-(4-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate.

Molecular Properties

Compound Name2-methoxyethyl N-(4-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate
PubChem CID7226715
Molecular FormulaC18H28N3O4+
Molecular Weight350.44 g/mol
Exact Mass350.21
IUPAC Name2-methoxyethyl N-(4-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate
SMILESCOCCO/C(=N\CC[NH+]1CCCC1)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H27N3O4/c1-23-13-14-25-18(19-9-12-21-10-3-4-11-21)20-17(22)15-5-7-16(24-2)8-6-15/h5-8H,3-4,9-14H2,1-2H3,(H,19,20,22)/p+1
InChIKeyNRYQQECRXLKDNP-UHFFFAOYSA-O
XLogP0.12
TPSA73.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl N-(4-fluorobenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate
CID 7412384
3-[[2-ethoxyethoxy-[(4-methoxybenzoyl)amino]methylidene]amino]propyl-dimethylazanium
CID 7271327
2-ethoxyethyl N'-cyclopropyl-N-(4-methoxybenzoyl)carbamimidate
CID 7296512
ethyl N'-(2-pyrrolidin-1-ium-1-ylethyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
CID 7231300
2-ethoxyethyl N-(4-methoxybenzoyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidate
CID 7362580
propan-2-yl N'-[2-(dimethylamino)ethyl]-N-(4-methoxybenzoyl)carbamimidate
CID 7482397
ethyl N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-(4-methoxybenzoyl)carbamimidate
CID 7419564
methyl N'-hydroxy-N-(4-methoxybenzoyl)carbamimidate
CID 135591078
methyl N'-hydroxy-N-(4-methoxybenzoyl)carbamimidate
CID 135474620
2-ethoxyethyl N-(4-methoxybenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7296851
ethyl N-(3-methoxybenzoyl)-N'-(2-methoxyethyl)carbamimidate
CID 7413412
2-methoxyethyl N-(3,4-dichlorobenzoyl)-N'-(3-phenylpropyl)carbamimidate
CID 46125593

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-(4-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate?
The IUPAC name of 2-methoxyethyl N-(4-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate (CID 7226715) is 2-methoxyethyl N-(4-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate.
What is the SMILES notation for 2-methoxyethyl N-(4-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate?
The canonical SMILES for 2-methoxyethyl N-(4-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate is COCCO/C(=N\CC[NH+]1CCCC1)NC(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-methoxyethyl N-(4-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate?
The InChIKey is NRYQQECRXLKDNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27N3O4/c1-23-13-14-25-18(19-9-12-21-10-3-4-11-21)20-17(22)15-5-7-16(24-2)8-6-15/h5-8H,3-4,9-14H2,1-2H3,(H,19,20,22)/p+1.
What are the key properties of 2-methoxyethyl N-(4-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate?
2-methoxyethyl N-(4-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate has a molecular weight of 350.44 g/mol, XLogP of 0.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-(4-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate is sourced from PubChem (CID 7226715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).