ethyl N-(4-methylbenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidate

C17H19N3O2 — CID 7306857

IUPACethyl N-(4-methylbenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidate
SMILESCCO/C(=N\Cc1ccccn1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19N3O2/c1-3-22-17(19-12-15-6-4-5-11-18-15)20-16(21)14-9-7-13(2)8-10-14/h4-11H,3,12H2,1-2H3,(H,19,20,21)
InChIKeyXLLTVBXNIQZFSD-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.71
Rot. Bonds4

About ethyl N-(4-methylbenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidate

ethyl N-(4-methylbenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidate (PubChem CID 7306857) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is ethyl N-(4-methylbenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidate.

Molecular Properties

Compound Nameethyl N-(4-methylbenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidate
PubChem CID7306857
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Nameethyl N-(4-methylbenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidate
SMILESCCO/C(=N\Cc1ccccn1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19N3O2/c1-3-22-17(19-12-15-6-4-5-11-18-15)20-16(21)14-9-7-13(2)8-10-14/h4-11H,3,12H2,1-2H3,(H,19,20,21)
InChIKeyXLLTVBXNIQZFSD-UHFFFAOYSA-N
XLogP2.71
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
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

methyl N-(3,4-dichlorobenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidate
CID 7230477
ethyl N'-butyl-N-(4-methylbenzoyl)carbamimidate
CID 4035465
ethyl N'-(cyclopropylmethyl)-N-(4-methylbenzoyl)carbamimidate
CID 7263415
3-methyl-N-[N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50817971
ethyl N'-[3-(dimethylamino)propyl]-N-(4-methylbenzoyl)carbamimidate
CID 7256758
N-[N-(3-chloro-2-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50818061
ethane;1-(4-methylphenyl)sulfonyl-2-(pyridin-2-ylmethyl)guanidine
CID 142134361
ethyl 2-[(4-phenylbenzoyl)amino]-3-pyridin-2-ylpropanoate
CID 119035446
4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818156
ethyl N-(4-fluorobenzoyl)-N'-propylcarbamimidate
CID 3880683
N-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110968150
3,4-dimethyl-N-[N-(2-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50817762

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-methylbenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidate?
The IUPAC name of ethyl N-(4-methylbenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidate (CID 7306857) is ethyl N-(4-methylbenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidate.
What is the SMILES notation for ethyl N-(4-methylbenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidate?
The canonical SMILES for ethyl N-(4-methylbenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidate is CCO/C(=N\Cc1ccccn1)NC(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl N-(4-methylbenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidate?
The InChIKey is XLLTVBXNIQZFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-3-22-17(19-12-15-6-4-5-11-18-15)20-16(21)14-9-7-13(2)8-10-14/h4-11H,3,12H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl N-(4-methylbenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidate?
ethyl N-(4-methylbenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidate has a molecular weight of 297.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-methylbenzoyl)-N'-(pyridin-2-ylmethyl)carbamimidate is sourced from PubChem (CID 7306857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).