2-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide

C22H29ClN4O3 — CID 111883005

IUPAC2-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1ccc(CN/C(=N/C)NCCc2ccccc2Cl)cc1OC
InChIInChI=1S/C22H29ClN4O3/c1-4-25-21(28)15-30-19-10-9-16(13-20(19)29-3)14-27-22(24-2)26-12-11-17-7-5-6-8-18(17)23/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,25,28)(H2,24,26,27)
InChIKeyBSPAHQTXULSKAM-UHFFFAOYSA-N
MW432.95 g/mol
LogP2.77
Rot. Bonds10

About 2-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide

2-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide (PubChem CID 111883005) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is 2-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
PubChem CID111883005
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Name2-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1ccc(CN/C(=N/C)NCCc2ccccc2Cl)cc1OC
InChIInChI=1S/C22H29ClN4O3/c1-4-25-21(28)15-30-19-10-9-16(13-20(19)29-3)14-27-22(24-2)26-12-11-17-7-5-6-8-18(17)23/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,25,28)(H2,24,26,27)
InChIKeyBSPAHQTXULSKAM-UHFFFAOYSA-N
XLogP2.77
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 52.77
H-Bond Donors ≤ 53
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

N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111359309
methyl 5-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111882516
N-ethyl-2-[4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111877486
1-[(2-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111175564
2-[4-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
CID 110964136
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361549
N-ethyl-2-[2-methoxy-4-[[(N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 110915872
N-ethyl-2-[4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 109470800
N-ethyl-2-[2-methoxy-4-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111893626
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881593
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111202085
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635275

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide?
The IUPAC name of 2-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide (CID 111883005) is 2-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide?
The canonical SMILES for 2-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide is CCNC(=O)COc1ccc(CN/C(=N/C)NCCc2ccccc2Cl)cc1OC.
What is the InChIKey of 2-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide?
The InChIKey is BSPAHQTXULSKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3/c1-4-25-21(28)15-30-19-10-9-16(13-20(19)29-3)14-27-22(24-2)26-12-11-17-7-5-6-8-18(17)23/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,25,28)(H2,24,26,27).
What are the key properties of 2-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide?
2-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide has a molecular weight of 432.95 g/mol, XLogP of 2.77, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide is sourced from PubChem (CID 111883005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).