2-chloro-N-[2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide

C20H25ClN4O3 — CID 111409987

IUPAC2-chloro-N-[2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccccc1Cl)NCCOc1ccc(OC)cc1
InChIInChI=1S/C20H25ClN4O3/c1-22-20(25-13-14-28-16-9-7-15(27-2)8-10-16)24-12-11-23-19(26)17-5-3-4-6-18(17)21/h3-10H,11-14H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyXPFDPFWMISDKGX-UHFFFAOYSA-N
MW404.90 g/mol
LogP2.32
Rot. Bonds9

About 2-chloro-N-[2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide

2-chloro-N-[2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide (PubChem CID 111409987) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
PubChem CID111409987
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Name2-chloro-N-[2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccccc1Cl)NCCOc1ccc(OC)cc1
InChIInChI=1S/C20H25ClN4O3/c1-22-20(25-13-14-28-16-9-7-15(27-2)8-10-16)24-12-11-23-19(26)17-5-3-4-6-18(17)21/h3-10H,11-14H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyXPFDPFWMISDKGX-UHFFFAOYSA-N
XLogP2.32
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.32
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

2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111005736
2-chloro-N-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111417417
2-chloro-N-[3-[2-(4-methoxyphenoxy)ethylamino]-3-oxopropyl]benzamide
CID 8935033
N-[2-(4-tert-butylphenoxy)ethyl]-2-chlorobenzamide
CID 27861720
2-chloro-N-[(2S)-1-[2-(4-methoxyphenoxy)ethylamino]-1-oxopropan-2-yl]benzamide
CID 8935295
2-chloro-N-[2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111871989
3-methoxy-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111005192
N-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111276599
2-chloro-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111652197
2-chloro-N-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111277122
2-azido-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 169325921
2-chloro-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111881511

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide (CID 111409987) is 2-chloro-N-[2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCNC(=O)c1ccccc1Cl)NCCOc1ccc(OC)cc1.
What is the InChIKey of 2-chloro-N-[2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The InChIKey is XPFDPFWMISDKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-22-20(25-13-14-28-16-9-7-15(27-2)8-10-16)24-12-11-23-19(26)17-5-3-4-6-18(17)21/h3-10H,11-14H2,1-2H3,(H,23,26)(H2,22,24,25).
What are the key properties of 2-chloro-N-[2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
2-chloro-N-[2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide has a molecular weight of 404.90 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111409987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).