ethyl N'-(3,4-dichlorobenzoyl)-N-methyl-N-(1-methylpiperidin-4-yl)carbamimidate

C17H23Cl2N3O2 — CID 46125916

IUPACethyl N'-(3,4-dichlorobenzoyl)-N-methyl-N-(1-methylpiperidin-4-yl)carbamimidate
SMILESCCO/C(=N\C(=O)c1ccc(Cl)c(Cl)c1)N(C)C1CCN(C)CC1
InChIInChI=1S/C17H23Cl2N3O2/c1-4-24-17(22(3)13-7-9-21(2)10-8-13)20-16(23)12-5-6-14(18)15(19)11-12/h5-6,11,13H,4,7-10H2,1-3H3/b20-17-
InChIKeyZZMFXPITDGNZJQ-JZJYNLBNSA-N
MW372.30 g/mol
LogP3.55
Rot. Bonds3

About ethyl N'-(3,4-dichlorobenzoyl)-N-methyl-N-(1-methylpiperidin-4-yl)carbamimidate

ethyl N'-(3,4-dichlorobenzoyl)-N-methyl-N-(1-methylpiperidin-4-yl)carbamimidate (PubChem CID 46125916) has the molecular formula C17H23Cl2N3O2 and a molecular weight of 372.30 g/mol. Its IUPAC name is ethyl N'-(3,4-dichlorobenzoyl)-N-methyl-N-(1-methylpiperidin-4-yl)carbamimidate.

Molecular Properties

Compound Nameethyl N'-(3,4-dichlorobenzoyl)-N-methyl-N-(1-methylpiperidin-4-yl)carbamimidate
PubChem CID46125916
Molecular FormulaC17H23Cl2N3O2
Molecular Weight372.30 g/mol
Exact Mass371.12
IUPAC Nameethyl N'-(3,4-dichlorobenzoyl)-N-methyl-N-(1-methylpiperidin-4-yl)carbamimidate
SMILESCCO/C(=N\C(=O)c1ccc(Cl)c(Cl)c1)N(C)C1CCN(C)CC1
InChIInChI=1S/C17H23Cl2N3O2/c1-4-24-17(22(3)13-7-9-21(2)10-8-13)20-16(23)12-5-6-14(18)15(19)11-12/h5-6,11,13H,4,7-10H2,1-3H3/b20-17-
InChIKeyZZMFXPITDGNZJQ-JZJYNLBNSA-N
XLogP3.55
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-N-(1-methylpiperidin-4-yl)-N'-[3-(trifluoromethyl)benzoyl]carbamimidate
CID 7356612
propyl N'-(1,3-benzodioxole-5-carbonyl)-N-methyl-N-(1-methylpiperidin-4-yl)carbamimidate
CID 7265416
ethyl N'-(furan-2-carbonyl)-N-methyl-N-(1-methylpiperidin-4-yl)carbamimidate
CID 7301572
propan-2-yl N'-(2-chlorobenzoyl)-N-methyl-N-(1-methylpiperidin-4-yl)carbamimidate
CID 4664400
4-amino-3,5-dichloro-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 82833409
2-ethoxyethyl N'-(3-methoxybenzoyl)-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)carbamimidate
CID 7440045
2-(2,4-dichlorophenoxy)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 110830692
ethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoate
CID 110465418
3,4-dihydroxy-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 103955316
2-methylpropyl N-(3,4-dichlorobenzoyl)morpholine-4-carboximidate
CID 4555643
(2R)-2-(2-chloro-5-methylphenoxy)-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 94638078
4-(chloromethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 43333302

Frequently Asked Questions

What is the IUPAC name of ethyl N'-(3,4-dichlorobenzoyl)-N-methyl-N-(1-methylpiperidin-4-yl)carbamimidate?
The IUPAC name of ethyl N'-(3,4-dichlorobenzoyl)-N-methyl-N-(1-methylpiperidin-4-yl)carbamimidate (CID 46125916) is ethyl N'-(3,4-dichlorobenzoyl)-N-methyl-N-(1-methylpiperidin-4-yl)carbamimidate.
What is the SMILES notation for ethyl N'-(3,4-dichlorobenzoyl)-N-methyl-N-(1-methylpiperidin-4-yl)carbamimidate?
The canonical SMILES for ethyl N'-(3,4-dichlorobenzoyl)-N-methyl-N-(1-methylpiperidin-4-yl)carbamimidate is CCO/C(=N\C(=O)c1ccc(Cl)c(Cl)c1)N(C)C1CCN(C)CC1.
What is the InChIKey of ethyl N'-(3,4-dichlorobenzoyl)-N-methyl-N-(1-methylpiperidin-4-yl)carbamimidate?
The InChIKey is ZZMFXPITDGNZJQ-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H23Cl2N3O2/c1-4-24-17(22(3)13-7-9-21(2)10-8-13)20-16(23)12-5-6-14(18)15(19)11-12/h5-6,11,13H,4,7-10H2,1-3H3/b20-17-.
What are the key properties of ethyl N'-(3,4-dichlorobenzoyl)-N-methyl-N-(1-methylpiperidin-4-yl)carbamimidate?
ethyl N'-(3,4-dichlorobenzoyl)-N-methyl-N-(1-methylpiperidin-4-yl)carbamimidate has a molecular weight of 372.30 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-(3,4-dichlorobenzoyl)-N-methyl-N-(1-methylpiperidin-4-yl)carbamimidate is sourced from PubChem (CID 46125916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).