4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide

C23H28ClF2N5O2 — CID 118376230

IUPAC4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
SMILESCC1(C/N=C(\NC(=O)c2ccc(Cl)cc2)NC(N)CC(N)c2cc(F)cc(F)c2)CCCO1
InChIInChI=1S/C23H28ClF2N5O2/c1-23(7-2-8-33-23)13-29-22(31-21(32)14-3-5-16(24)6-4-14)30-20(28)12-19(27)15-9-17(25)11-18(26)10-15/h3-6,9-11,19-20H,2,7-8,12-13,27-28H2,1H3,(H2,29,30,31,32)
InChIKeyIGDQBTVSTRNKLA-UHFFFAOYSA-N
MW479.96 g/mol
LogP3.24
Rot. Bonds7

About 4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide

4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide (PubChem CID 118376230) has the molecular formula C23H28ClF2N5O2 and a molecular weight of 479.96 g/mol. Its IUPAC name is 4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
PubChem CID118376230
Molecular FormulaC23H28ClF2N5O2
Molecular Weight479.96 g/mol
Exact Mass479.19
IUPAC Name4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
SMILESCC1(C/N=C(\NC(=O)c2ccc(Cl)cc2)NC(N)CC(N)c2cc(F)cc(F)c2)CCCO1
InChIInChI=1S/C23H28ClF2N5O2/c1-23(7-2-8-33-23)13-29-22(31-21(32)14-3-5-16(24)6-4-14)30-20(28)12-19(27)15-9-17(25)11-18(26)10-15/h3-6,9-11,19-20H,2,7-8,12-13,27-28H2,1H3,(H2,29,30,31,32)
InChIKeyIGDQBTVSTRNKLA-UHFFFAOYSA-N
XLogP3.24
TPSA114.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-fluoro-N-[N-[5-(4-fluorophenyl)pyrazolidin-3-yl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide
CID 118375521
3-cyano-N-[N-[1,3-diamino-3-(4-fluorophenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]benzamide
CID 118376326
4-chloro-N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090213
N-[N-[3-(4-chlorophenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
CID 118376335
N-acetyl-4-chlorobenzamide
CID 11735747
4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 94089852
N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide
CID 123932008
N-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090141
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide
CID 94089634
4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817284
4-chloro-N-propan-2-ylbenzamide
CID 24045
4-chloro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4780866

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide?
The IUPAC name of 4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide (CID 118376230) is 4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide?
The canonical SMILES for 4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide is CC1(C/N=C(\NC(=O)c2ccc(Cl)cc2)NC(N)CC(N)c2cc(F)cc(F)c2)CCCO1.
What is the InChIKey of 4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide?
The InChIKey is IGDQBTVSTRNKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF2N5O2/c1-23(7-2-8-33-23)13-29-22(31-21(32)14-3-5-16(24)6-4-14)30-20(28)12-19(27)15-9-17(25)11-18(26)10-15/h3-6,9-11,19-20H,2,7-8,12-13,27-28H2,1H3,(H2,29,30,31,32).
What are the key properties of 4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide?
4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide has a molecular weight of 479.96 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N-[1,3-diamino-3-(3,5-difluorophenyl)propyl]-N'-[(2-methyloxolan-2-yl)methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 118376230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).