2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C22H27FN4O2 — CID 111907765

IUPAC2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCc1cc(C/N=C(\NCC(=O)N(C)C)NC2CCOc3ccccc32)ccc1F
InChIInChI=1S/C22H27FN4O2/c1-15-12-16(8-9-18(15)23)13-24-22(25-14-21(28)27(2)3)26-19-10-11-29-20-7-5-4-6-17(19)20/h4-9,12,19H,10-11,13-14H2,1-3H3,(H2,24,25,26)
InChIKeyNPTYGUIDNGPNIQ-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.78
Rot. Bonds5

About 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111907765) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111907765
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCc1cc(C/N=C(\NCC(=O)N(C)C)NC2CCOc3ccccc32)ccc1F
InChIInChI=1S/C22H27FN4O2/c1-15-12-16(8-9-18(15)23)13-24-22(25-14-21(28)27(2)3)26-19-10-11-29-20-7-5-4-6-17(19)20/h4-9,12,19H,10-11,13-14H2,1-3H3,(H2,24,25,26)
InChIKeyNPTYGUIDNGPNIQ-UHFFFAOYSA-N
XLogP2.78
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.78
H-Bond Donors ≤ 52
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

2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907764
2-[[N'-[(4-chloro-3-methylphenyl)methyl]-N-(3,4-dihydro-2H-chromen-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036774
2-[[N'-[(4-bromophenyl)methyl]-N-(3,4-dihydro-2H-chromen-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111977390
2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907756
2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(2-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046458
2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365839
2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111754049
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111906815
1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111316143
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 111316154
2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842767
2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine
CID 111316022

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111907765) is 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is Cc1cc(C/N=C(\NCC(=O)N(C)C)NC2CCOc3ccccc32)ccc1F.
What is the InChIKey of 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is NPTYGUIDNGPNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-15-12-16(8-9-18(15)23)13-24-22(25-14-21(28)27(2)3)26-19-10-11-29-20-7-5-4-6-17(19)20/h4-9,12,19H,10-11,13-14H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 398.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111907765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).