ethyl N-(3-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate

C17H26N3O3+ — CID 7364918

IUPACethyl N-(3-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate
SMILESCCO/C(=N\CC[NH+]1CCCC1)NC(=O)c1cccc(OC)c1
InChIInChI=1S/C17H25N3O3/c1-3-23-17(18-9-12-20-10-4-5-11-20)19-16(21)14-7-6-8-15(13-14)22-2/h6-8,13H,3-5,9-12H2,1-2H3,(H,18,19,21)/p+1
InChIKeyIJQVEVFIVGTMSX-UHFFFAOYSA-O
MW320.41 g/mol
LogP0.50
Rot. Bonds6

About ethyl N-(3-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate

ethyl N-(3-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate (PubChem CID 7364918) has the molecular formula C17H26N3O3+ and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl N-(3-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate.

Molecular Properties

Compound Nameethyl N-(3-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate
PubChem CID7364918
Molecular FormulaC17H26N3O3+
Molecular Weight320.41 g/mol
Exact Mass320.20
IUPAC Nameethyl N-(3-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate
SMILESCCO/C(=N\CC[NH+]1CCCC1)NC(=O)c1cccc(OC)c1
InChIInChI=1S/C17H25N3O3/c1-3-23-17(18-9-12-20-10-4-5-11-20)19-16(21)14-7-6-8-15(13-14)22-2/h6-8,13H,3-5,9-12H2,1-2H3,(H,18,19,21)/p+1
InChIKeyIJQVEVFIVGTMSX-UHFFFAOYSA-O
XLogP0.50
TPSA64.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl N-(3-methoxybenzoyl)-N'-(2-methoxyethyl)carbamimidate
CID 7413412
2-methoxyethyl N-(4-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate
CID 7226715
2-ethoxyethyl N-(3-methoxybenzoyl)-N'-(3-methylbutyl)carbamimidate
CID 7338069
ethyl N-(3-methoxybenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate
CID 7212555
2-methoxyethyl N-(3-methoxybenzoyl)-N'-(2-piperidin-1-ylethyl)carbamimidate
CID 7338693
propan-2-yl N'-[3-(dimethylamino)propyl]-N-(3-methoxybenzoyl)carbamimidate
CID 7328749
3-methoxy-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9142461
propan-2-yl N-(3-methoxybenzoyl)-N'-[(2S)-3-methylbutan-2-yl]carbamimidate
CID 7288574
ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate
CID 1018527
N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide
CID 111043016
3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030
N-(N'-butyl-N-phenylcarbamimidoyl)-3-methoxybenzamide
CID 11438762

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate?
The IUPAC name of ethyl N-(3-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate (CID 7364918) is ethyl N-(3-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate.
What is the SMILES notation for ethyl N-(3-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate?
The canonical SMILES for ethyl N-(3-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate is CCO/C(=N\CC[NH+]1CCCC1)NC(=O)c1cccc(OC)c1.
What is the InChIKey of ethyl N-(3-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate?
The InChIKey is IJQVEVFIVGTMSX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O3/c1-3-23-17(18-9-12-20-10-4-5-11-20)19-16(21)14-7-6-8-15(13-14)22-2/h6-8,13H,3-5,9-12H2,1-2H3,(H,18,19,21)/p+1.
What are the key properties of ethyl N-(3-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate?
ethyl N-(3-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate has a molecular weight of 320.41 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate is sourced from PubChem (CID 7364918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).