ethyl N-(3-methoxybenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate

C17H19N3O3 — CID 7212555

IUPACethyl N-(3-methoxybenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate
SMILESCCO/C(=N\Cc1cccnc1)NC(=O)c1cccc(OC)c1
InChIInChI=1S/C17H19N3O3/c1-3-23-17(19-12-13-6-5-9-18-11-13)20-16(21)14-7-4-8-15(10-14)22-2/h4-11H,3,12H2,1-2H3,(H,19,20,21)
InChIKeyBZJGKFUBCJUWOH-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.41
Rot. Bonds5

About ethyl N-(3-methoxybenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate

ethyl N-(3-methoxybenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate (PubChem CID 7212555) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is ethyl N-(3-methoxybenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate.

Molecular Properties

Compound Nameethyl N-(3-methoxybenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate
PubChem CID7212555
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Nameethyl N-(3-methoxybenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate
SMILESCCO/C(=N\Cc1cccnc1)NC(=O)c1cccc(OC)c1
InChIInChI=1S/C17H19N3O3/c1-3-23-17(19-12-13-6-5-9-18-11-13)20-16(21)14-7-4-8-15(10-14)22-2/h4-11H,3,12H2,1-2H3,(H,19,20,21)
InChIKeyBZJGKFUBCJUWOH-UHFFFAOYSA-N
XLogP2.41
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-methoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818521
3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817379
ethyl N-(3-methoxybenzoyl)-N'-(2-methoxyethyl)carbamimidate
CID 7413412
4-ethoxy-N-[N-(3-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818192
methyl N-(4-fluorobenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate
CID 4125300
ethyl N-(3-methoxybenzoyl)-N'-(2-pyrrolidin-1-ium-1-ylethyl)carbamimidate
CID 7364918
propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate
CID 7347971
N-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50818217
N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50817632
2-ethoxyethyl N-(3-methoxybenzoyl)-N'-(3-methylbutyl)carbamimidate
CID 7338069
3-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818531
3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773127

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-methoxybenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate?
The IUPAC name of ethyl N-(3-methoxybenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate (CID 7212555) is ethyl N-(3-methoxybenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate.
What is the SMILES notation for ethyl N-(3-methoxybenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate?
The canonical SMILES for ethyl N-(3-methoxybenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate is CCO/C(=N\Cc1cccnc1)NC(=O)c1cccc(OC)c1.
What is the InChIKey of ethyl N-(3-methoxybenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate?
The InChIKey is BZJGKFUBCJUWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-3-23-17(19-12-13-6-5-9-18-11-13)20-16(21)14-7-4-8-15(10-14)22-2/h4-11H,3,12H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl N-(3-methoxybenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate?
ethyl N-(3-methoxybenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate has a molecular weight of 313.36 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-methoxybenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate is sourced from PubChem (CID 7212555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).