N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide

C25H24ClFN4O4 — CID 58653977

IUPACN-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(Cl)cc(OC)c2)c(OCC(=O)NCc2ccccc2F)c1
InChIInChI=1S/C25H24ClFN4O4/c1-34-20-9-18(8-19(26)11-20)25(33)31-13-17-7-6-15(24(28)29)10-22(17)35-14-23(32)30-12-16-4-2-3-5-21(16)27/h2-11H,12-14H2,1H3,(H3,28,29)(H,30,32)(H,31,33)
InChIKeyAWZINQCSWSGJSG-UHFFFAOYSA-N
MW498.94 g/mol
LogP3.40
Rot. Bonds10

About N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide

N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide (PubChem CID 58653977) has the molecular formula C25H24ClFN4O4 and a molecular weight of 498.94 g/mol. Its IUPAC name is N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide
PubChem CID58653977
Molecular FormulaC25H24ClFN4O4
Molecular Weight498.94 g/mol
Exact Mass498.15
IUPAC NameN-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(Cl)cc(OC)c2)c(OCC(=O)NCc2ccccc2F)c1
InChIInChI=1S/C25H24ClFN4O4/c1-34-20-9-18(8-19(26)11-20)25(33)31-13-17-7-6-15(24(28)29)10-22(17)35-14-23(32)30-12-16-4-2-3-5-21(16)27/h2-11H,12-14H2,1H3,(H3,28,29)(H,30,32)(H,31,33)
InChIKeyAWZINQCSWSGJSG-UHFFFAOYSA-N
XLogP3.40
TPSA126.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.94
LogP ≤ 53.40
H-Bond Donors ≤ 54
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

2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid
CID 58653987
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide
CID 143196880
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide
CID 58654008
(2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide
CID 69290122
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide
CID 11691882
N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide
CID 58653912
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794
3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-methoxybenzamide
CID 58654018
(2S)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide
CID 87937032
N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 7758239
2-(2,5-dichlorophenoxy)-N-[(2-fluorophenyl)methyl]acetamide
CID 8578532
2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 143196886

Frequently Asked Questions

What is the IUPAC name of N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide?
The IUPAC name of N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide (CID 58653977) is N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide.
What is the SMILES notation for N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide?
The canonical SMILES for N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide is [H]/N=C(\N)c1ccc(CNC(=O)c2cc(Cl)cc(OC)c2)c(OCC(=O)NCc2ccccc2F)c1.
What is the InChIKey of N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide?
The InChIKey is AWZINQCSWSGJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O4/c1-34-20-9-18(8-19(26)11-20)25(33)31-13-17-7-6-15(24(28)29)10-22(17)35-14-23(32)30-12-16-4-2-3-5-21(16)27/h2-11H,12-14H2,1H3,(H3,28,29)(H,30,32)(H,31,33).
What are the key properties of N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide?
N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide has a molecular weight of 498.94 g/mol, XLogP of 3.40, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide is sourced from PubChem (CID 58653977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).