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

C19H20ClFN4O3 — CID 143196880

IUPACN-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(C)c(F)c(Cl)c2)c(OCC(=O)NC)c1
InChIInChI=1S/C19H20ClFN4O3/c1-10-5-13(6-14(20)17(10)21)19(27)25-8-12-4-3-11(18(22)23)7-15(12)28-9-16(26)24-2/h3-7H,8-9H2,1-2H3,(H3,22,23)(H,24,26)(H,25,27)
InChIKeyRJGIIWKSCYAHAF-UHFFFAOYSA-N
MW406.85 g/mol
LogP2.13
Rot. Bonds7

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

N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide (PubChem CID 143196880) has the molecular formula C19H20ClFN4O3 and a molecular weight of 406.85 g/mol. Its IUPAC name is N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide.

Molecular Properties

Compound NameN-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide
PubChem CID143196880
Molecular FormulaC19H20ClFN4O3
Molecular Weight406.85 g/mol
Exact Mass406.12
IUPAC NameN-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(C)c(F)c(Cl)c2)c(OCC(=O)NC)c1
InChIInChI=1S/C19H20ClFN4O3/c1-10-5-13(6-14(20)17(10)21)19(27)25-8-12-4-3-11(18(22)23)7-15(12)28-9-16(26)24-2/h3-7H,8-9H2,1-2H3,(H3,22,23)(H,24,26)(H,25,27)
InChIKeyRJGIIWKSCYAHAF-UHFFFAOYSA-N
XLogP2.13
TPSA117.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 52.13
H-Bond Donors ≤ 54
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

2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 143196886
N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide
CID 58653977
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-chloro-3-[(4-fluorophenoxy)methyl]-4-methylcyclohexa-1,5-diene-1-carboxamide
CID 163998913
(2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide
CID 69290122
2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid
CID 58653987
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794
N-[[4-carbamimidoyl-2-[2-(methanesulfonamido)ethoxy]phenyl]methyl]-4-fluoro-3-methylbenzamide
CID 11662561
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide
CID 58654008
N-[[4-methyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]benzamide
CID 58653930
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride
CID 69346698
3-amino-N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-5-chloro-4-fluorobenzamide
CID 58654038
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-(pyridin-3-ylmethoxy)benzamide
CID 11691882

Frequently Asked Questions

What is the IUPAC name of N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide?
The IUPAC name of N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide (CID 143196880) is N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide.
What is the SMILES notation for N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide?
The canonical SMILES for N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide is [H]/N=C(\N)c1ccc(CNC(=O)c2cc(C)c(F)c(Cl)c2)c(OCC(=O)NC)c1.
What is the InChIKey of N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide?
The InChIKey is RJGIIWKSCYAHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O3/c1-10-5-13(6-14(20)17(10)21)19(27)25-8-12-4-3-11(18(22)23)7-15(12)28-9-16(26)24-2/h3-7H,8-9H2,1-2H3,(H3,22,23)(H,24,26)(H,25,27).
What are the key properties of N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide?
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide has a molecular weight of 406.85 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide is sourced from PubChem (CID 143196880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).