N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide

C21H35N5O5 — CID 111777522

IUPACN,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
SMILESCOc1cc(C/N=C(\NCCN2CCOCC2)NCC(=O)N(C)C)cc(OC)c1OC
InChIInChI=1S/C21H35N5O5/c1-25(2)19(27)15-24-21(22-6-7-26-8-10-31-11-9-26)23-14-16-12-17(28-3)20(30-5)18(13-16)29-4/h12-13H,6-11,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyQIRXJMDAJMNXNF-UHFFFAOYSA-N
MW437.54 g/mol
LogP0.17
Rot. Bonds10

About N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide

N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide (PubChem CID 111777522) has the molecular formula C21H35N5O5 and a molecular weight of 437.54 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
PubChem CID111777522
Molecular FormulaC21H35N5O5
Molecular Weight437.54 g/mol
Exact Mass437.26
IUPAC NameN,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
SMILESCOc1cc(C/N=C(\NCCN2CCOCC2)NCC(=O)N(C)C)cc(OC)c1OC
InChIInChI=1S/C21H35N5O5/c1-25(2)19(27)15-24-21(22-6-7-26-8-10-31-11-9-26)23-14-16-12-17(28-3)20(30-5)18(13-16)29-4/h12-13H,6-11,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyQIRXJMDAJMNXNF-UHFFFAOYSA-N
XLogP0.17
TPSA96.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048119
2-[[N'-benzyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111187521
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111777597
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111777527
2-[[N'-[(4-chloro-3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034344
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111770127
N,N-dimethyl-2-[[N-prop-2-enyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111365173
2-[[N'-[(4-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111131210
2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364411
1-(2-morpholin-4-ylethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217074
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377754
N,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111363882

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide (CID 111777522) is N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide is COc1cc(C/N=C(\NCCN2CCOCC2)NCC(=O)N(C)C)cc(OC)c1OC.
What is the InChIKey of N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide?
The InChIKey is QIRXJMDAJMNXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O5/c1-25(2)19(27)15-24-21(22-6-7-26-8-10-31-11-9-26)23-14-16-12-17(28-3)20(30-5)18(13-16)29-4/h12-13H,6-11,14-15H2,1-5H3,(H2,22,23,24).
What are the key properties of N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide has a molecular weight of 437.54 g/mol, XLogP of 0.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111777522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).