N-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide

C12H15ClFN3O — CID 129091550

IUPACN-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide
SMILES[H]/N=C(\N)c1c(Cl)ccc(CNC(=O)C(C)C)c1F
InChIInChI=1S/C12H15ClFN3O/c1-6(2)12(18)17-5-7-3-4-8(13)9(10(7)14)11(15)16/h3-4,6H,5H2,1-2H3,(H3,15,16)(H,17,18)
InChIKeyZEGQPAUHTNEPHM-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.04
Rot. Bonds4

About N-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide

N-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide (PubChem CID 129091550) has the molecular formula C12H15ClFN3O and a molecular weight of 271.72 g/mol. Its IUPAC name is N-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide
PubChem CID129091550
Molecular FormulaC12H15ClFN3O
Molecular Weight271.72 g/mol
Exact Mass271.09
IUPAC NameN-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide
SMILES[H]/N=C(\N)c1c(Cl)ccc(CNC(=O)C(C)C)c1F
InChIInChI=1S/C12H15ClFN3O/c1-6(2)12(18)17-5-7-3-4-8(13)9(10(7)14)11(15)16/h3-4,6H,5H2,1-2H3,(H3,15,16)(H,17,18)
InChIKeyZEGQPAUHTNEPHM-UHFFFAOYSA-N
XLogP2.04
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide;hydrochloride
CID 135319921
ethyl 6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzoate
CID 86692264
(2S)-2-amino-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide
CID 130299690
N-[4-(tert-butylamino)quinazolin-8-yl]-6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzamide
CID 71680057
N-[[4-chloro-3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]-2-methylpropanamide
CID 155883390
(2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide
CID 110482526
4-amino-N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutanamide
CID 115156054
2-chloro-6-ethylsulfanylbenzenecarboximidamide
CID 62495699
N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide
CID 58653912
N-[(2-ethylphenyl)methyl]-2-methylpropanamide
CID 64694185
N-[[4-chloro-2-fluoro-3-[4-(5-fluoro-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301872
N-[(3-fluoro-4-pyridinyl)methyl]-2-methylpropanamide
CID 171523645

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide?
The IUPAC name of N-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide (CID 129091550) is N-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide.
What is the SMILES notation for N-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide?
The canonical SMILES for N-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide is [H]/N=C(\N)c1c(Cl)ccc(CNC(=O)C(C)C)c1F.
What is the InChIKey of N-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide?
The InChIKey is ZEGQPAUHTNEPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O/c1-6(2)12(18)17-5-7-3-4-8(13)9(10(7)14)11(15)16/h3-4,6H,5H2,1-2H3,(H3,15,16)(H,17,18).
What are the key properties of N-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide?
N-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide has a molecular weight of 271.72 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide is sourced from PubChem (CID 129091550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).