3-(2-methylphenyl)-N-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enamide

C15H21N3O — CID 54529881

IUPAC3-(2-methylphenyl)-N-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enamide
SMILESCc1ccccc1C=CC(=O)N/C(N)=N/CC(C)C
InChIInChI=1S/C15H21N3O/c1-11(2)10-17-15(16)18-14(19)9-8-13-7-5-4-6-12(13)3/h4-9,11H,10H2,1-3H3,(H3,16,17,18,19)
InChIKeyYVTBQUGQOOUOTA-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.10
Rot. Bonds4

About 3-(2-methylphenyl)-N-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enamide

3-(2-methylphenyl)-N-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enamide (PubChem CID 54529881) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(2-methylphenyl)-N-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-methylphenyl)-N-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enamide
PubChem CID54529881
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-(2-methylphenyl)-N-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enamide
SMILESCc1ccccc1C=CC(=O)N/C(N)=N/CC(C)C
InChIInChI=1S/C15H21N3O/c1-11(2)10-17-15(16)18-14(19)9-8-13-7-5-4-6-12(13)3/h4-9,11H,10H2,1-3H3,(H3,16,17,18,19)
InChIKeyYVTBQUGQOOUOTA-UHFFFAOYSA-N
XLogP2.10
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-N-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of 3-(2-methylphenyl)-N-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enamide (CID 54529881) is 3-(2-methylphenyl)-N-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for 3-(2-methylphenyl)-N-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for 3-(2-methylphenyl)-N-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enamide is Cc1ccccc1C=CC(=O)N/C(N)=N/CC(C)C.
What is the InChIKey of 3-(2-methylphenyl)-N-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enamide?
The InChIKey is YVTBQUGQOOUOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11(2)10-17-15(16)18-14(19)9-8-13-7-5-4-6-12(13)3/h4-9,11H,10H2,1-3H3,(H3,16,17,18,19).
What are the key properties of 3-(2-methylphenyl)-N-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enamide?
3-(2-methylphenyl)-N-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enamide has a molecular weight of 259.35 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-N-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 54529881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).