N-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide

C20H23ClF2N4O3 — CID 111708549

IUPACN-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
SMILESC/N=C(\NCCNC(=O)c1cccc(OC)c1)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C20H23ClF2N4O3/c1-24-20(27-12-14-10-15(21)6-7-17(14)30-19(22)23)26-9-8-25-18(28)13-4-3-5-16(11-13)29-2/h3-7,10-11,19H,8-9,12H2,1-2H3,(H,25,28)(H2,24,26,27)
InChIKeyBKKPXGPNCVXVMW-UHFFFAOYSA-N
MW440.88 g/mol
LogP3.05
Rot. Bonds9

About N-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide

N-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide (PubChem CID 111708549) has the molecular formula C20H23ClF2N4O3 and a molecular weight of 440.88 g/mol. Its IUPAC name is N-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
PubChem CID111708549
Molecular FormulaC20H23ClF2N4O3
Molecular Weight440.88 g/mol
Exact Mass440.14
IUPAC NameN-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
SMILESC/N=C(\NCCNC(=O)c1cccc(OC)c1)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C20H23ClF2N4O3/c1-24-20(27-12-14-10-15(21)6-7-17(14)30-19(22)23)26-9-8-25-18(28)13-4-3-5-16(11-13)29-2/h3-7,10-11,19H,8-9,12H2,1-2H3,(H,25,28)(H2,24,26,27)
InChIKeyBKKPXGPNCVXVMW-UHFFFAOYSA-N
XLogP3.05
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111864678
N-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111709045
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111708887
3-methoxy-N-[2-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111690449
N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111880252
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111708814
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111709259
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111709043
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111709380
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111708690
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111709171
3-methoxy-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110974306

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide (CID 111708549) is N-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide is C/N=C(\NCCNC(=O)c1cccc(OC)c1)NCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of N-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The InChIKey is BKKPXGPNCVXVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF2N4O3/c1-24-20(27-12-14-10-15(21)6-7-17(14)30-19(22)23)26-9-8-25-18(28)13-4-3-5-16(11-13)29-2/h3-7,10-11,19H,8-9,12H2,1-2H3,(H,25,28)(H2,24,26,27).
What are the key properties of N-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide?
N-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide has a molecular weight of 440.88 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 111708549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).