4-chloro-N-[N'-(2-ethoxypropyl)-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-fluorobenzamide

C23H28ClF2N5O3 — CID 118376451

IUPAC4-chloro-N-[N'-(2-ethoxypropyl)-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-fluorobenzamide
SMILESCCOC(C)C/N=C(\NC(=O)c1ccc(Cl)c(F)c1)NC(CC(N=O)c1ccc(F)cc1)NC
InChIInChI=1S/C23H28ClF2N5O3/c1-4-34-14(2)13-28-23(30-22(32)16-7-10-18(24)19(26)11-16)29-21(27-3)12-20(31-33)15-5-8-17(25)9-6-15/h5-11,14,20-21,27H,4,12-13H2,1-3H3,(H2,28,29,30,32)
InChIKeyOSOHYOATBXXLDC-UHFFFAOYSA-N
MW495.96 g/mol
LogP4.16
Rot. Bonds11

About 4-chloro-N-[N'-(2-ethoxypropyl)-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-fluorobenzamide

4-chloro-N-[N'-(2-ethoxypropyl)-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-fluorobenzamide (PubChem CID 118376451) has the molecular formula C23H28ClF2N5O3 and a molecular weight of 495.96 g/mol. Its IUPAC name is 4-chloro-N-[N'-(2-ethoxypropyl)-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-chloro-N-[N'-(2-ethoxypropyl)-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-fluorobenzamide
PubChem CID118376451
Molecular FormulaC23H28ClF2N5O3
Molecular Weight495.96 g/mol
Exact Mass495.18
IUPAC Name4-chloro-N-[N'-(2-ethoxypropyl)-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-fluorobenzamide
SMILESCCOC(C)C/N=C(\NC(=O)c1ccc(Cl)c(F)c1)NC(CC(N=O)c1ccc(F)cc1)NC
InChIInChI=1S/C23H28ClF2N5O3/c1-4-34-14(2)13-28-23(30-22(32)16-7-10-18(24)19(26)11-16)29-21(27-3)12-20(31-33)15-5-8-17(25)9-6-15/h5-11,14,20-21,27H,4,12-13H2,1-3H3,(H2,28,29,30,32)
InChIKeyOSOHYOATBXXLDC-UHFFFAOYSA-N
XLogP4.16
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[N-[3-(4-chlorophenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
CID 118376335
4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 123659461
N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-methoxybenzamide
CID 118376349
N-[N-[3-(2-fluoro-4-hydroxyphenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 118376444
4-chloro-N-[N'-[(2S)-1-ethoxypropan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-3-fluorobenzamide
CID 118375817
4-chloro-3-fluoro-N-(2-methylpropyl)benzamide
CID 103875490
ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366
(2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 114025765
3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid
CID 106703685
4-tert-butyl-N-[N'-cyclopentyl-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-1-methylazetidine-2-carboxamide
CID 118102197
4-chloro-N-[1-(4-ethoxyphenyl)ethyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide
CID 24575226
N-(2-bromobutyl)-4-chloro-3-fluorobenzamide
CID 107994206

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N'-(2-ethoxypropyl)-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-fluorobenzamide?
The IUPAC name of 4-chloro-N-[N'-(2-ethoxypropyl)-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-fluorobenzamide (CID 118376451) is 4-chloro-N-[N'-(2-ethoxypropyl)-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-fluorobenzamide.
What is the SMILES notation for 4-chloro-N-[N'-(2-ethoxypropyl)-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-fluorobenzamide?
The canonical SMILES for 4-chloro-N-[N'-(2-ethoxypropyl)-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-fluorobenzamide is CCOC(C)C/N=C(\NC(=O)c1ccc(Cl)c(F)c1)NC(CC(N=O)c1ccc(F)cc1)NC.
What is the InChIKey of 4-chloro-N-[N'-(2-ethoxypropyl)-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-fluorobenzamide?
The InChIKey is OSOHYOATBXXLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF2N5O3/c1-4-34-14(2)13-28-23(30-22(32)16-7-10-18(24)19(26)11-16)29-21(27-3)12-20(31-33)15-5-8-17(25)9-6-15/h5-11,14,20-21,27H,4,12-13H2,1-3H3,(H2,28,29,30,32).
What are the key properties of 4-chloro-N-[N'-(2-ethoxypropyl)-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-fluorobenzamide?
4-chloro-N-[N'-(2-ethoxypropyl)-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-fluorobenzamide has a molecular weight of 495.96 g/mol, XLogP of 4.16, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N'-(2-ethoxypropyl)-N-[3-(4-fluorophenyl)-1-(methylamino)-3-nitrosopropyl]carbamimidoyl]-3-fluorobenzamide is sourced from PubChem (CID 118376451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).