2-ethoxyethyl N'-(3-methoxybenzoyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)carbamimidate

C20H32N3O4+ — CID 7440045

IUPAC2-ethoxyethyl N'-(3-methoxybenzoyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)carbamimidate
SMILESCCOCCO/C(=N\C(=O)c1cccc(OC)c1)N(C)C1CC[NH+](C)CC1
InChIInChI=1S/C20H31N3O4/c1-5-26-13-14-27-20(23(3)17-9-11-22(2)12-10-17)21-19(24)16-7-6-8-18(15-16)25-4/h6-8,15,17H,5,9-14H2,1-4H3/p+1/b21-20-
InChIKeyDZSDXTQCYYVYBR-MRCUWXFGSA-O
MW378.49 g/mol
LogP0.85
Rot. Bonds7

About 2-ethoxyethyl N'-(3-methoxybenzoyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)carbamimidate

2-ethoxyethyl N'-(3-methoxybenzoyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)carbamimidate (PubChem CID 7440045) has the molecular formula C20H32N3O4+ and a molecular weight of 378.49 g/mol. Its IUPAC name is 2-ethoxyethyl N'-(3-methoxybenzoyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)carbamimidate.

Molecular Properties

Compound Name2-ethoxyethyl N'-(3-methoxybenzoyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)carbamimidate
PubChem CID7440045
Molecular FormulaC20H32N3O4+
Molecular Weight378.49 g/mol
Exact Mass378.24
IUPAC Name2-ethoxyethyl N'-(3-methoxybenzoyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)carbamimidate
SMILESCCOCCO/C(=N\C(=O)c1cccc(OC)c1)N(C)C1CC[NH+](C)CC1
InChIInChI=1S/C20H31N3O4/c1-5-26-13-14-27-20(23(3)17-9-11-22(2)12-10-17)21-19(24)16-7-6-8-18(15-16)25-4/h6-8,15,17H,5,9-14H2,1-4H3/p+1/b21-20-
InChIKeyDZSDXTQCYYVYBR-MRCUWXFGSA-O
XLogP0.85
TPSA64.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 50.85
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'-(furan-2-carbonyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)carbamimidate
CID 7301471
3-(difluoromethoxy)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)benzamide
CID 7428120
3-(3-methoxyphenyl)-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)thiourea
CID 5184409
3-methoxy-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 60806673
2-ethoxyethyl N-(3-methoxybenzoyl)-N'-(3-methylbutyl)carbamimidate
CID 7338069
N-(butylideneamino)-3-methoxybenzamide
CID 4229837
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 7703025
cyclopropyl-(3-methoxyphenyl)methanone
CID 12634433
N-ethyl-3-methoxy-N-methylbenzamide
CID 15816607
N-(2-amino-2-oxoethyl)-3-methoxy-N-pyrrolidin-3-ylbenzamide
CID 60805866
2-butoxyethyl 3-methoxybenzenecarboperoxoate
CID 173266917
(3-methoxyphenyl)-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]methanone
CID 3318454

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl N'-(3-methoxybenzoyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)carbamimidate?
The IUPAC name of 2-ethoxyethyl N'-(3-methoxybenzoyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)carbamimidate (CID 7440045) is 2-ethoxyethyl N'-(3-methoxybenzoyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)carbamimidate.
What is the SMILES notation for 2-ethoxyethyl N'-(3-methoxybenzoyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)carbamimidate?
The canonical SMILES for 2-ethoxyethyl N'-(3-methoxybenzoyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)carbamimidate is CCOCCO/C(=N\C(=O)c1cccc(OC)c1)N(C)C1CC[NH+](C)CC1.
What is the InChIKey of 2-ethoxyethyl N'-(3-methoxybenzoyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)carbamimidate?
The InChIKey is DZSDXTQCYYVYBR-MRCUWXFGSA-O. The full InChI is InChI=1S/C20H31N3O4/c1-5-26-13-14-27-20(23(3)17-9-11-22(2)12-10-17)21-19(24)16-7-6-8-18(15-16)25-4/h6-8,15,17H,5,9-14H2,1-4H3/p+1/b21-20-.
What are the key properties of 2-ethoxyethyl N'-(3-methoxybenzoyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)carbamimidate?
2-ethoxyethyl N'-(3-methoxybenzoyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)carbamimidate has a molecular weight of 378.49 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl N'-(3-methoxybenzoyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)carbamimidate is sourced from PubChem (CID 7440045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).