2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C19H31ClIN5O3 — CID 110048119

IUPAC2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccc(C/N=C(\NCCN2CCOCC2)NCC(=O)N(C)C)cc1Cl.I
InChIInChI=1S/C19H30ClN5O3.HI/c1-24(2)18(26)14-23-19(21-6-7-25-8-10-28-11-9-25)22-13-15-4-5-17(27-3)16(20)12-15;/h4-5,12H,6-11,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyLRTHPWFPYXZJQN-UHFFFAOYSA-N
MW539.85 g/mol
LogP1.42
Rot. Bonds8

About 2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110048119) has the molecular formula C19H31ClIN5O3 and a molecular weight of 539.85 g/mol. Its IUPAC name is 2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110048119
Molecular FormulaC19H31ClIN5O3
Molecular Weight539.85 g/mol
Exact Mass539.12
IUPAC Name2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccc(C/N=C(\NCCN2CCOCC2)NCC(=O)N(C)C)cc1Cl.I
InChIInChI=1S/C19H30ClN5O3.HI/c1-24(2)18(26)14-23-19(21-6-7-25-8-10-28-11-9-25)22-13-15-4-5-17(27-3)16(20)12-15;/h4-5,12H,6-11,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyLRTHPWFPYXZJQN-UHFFFAOYSA-N
XLogP1.42
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.85
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111777522
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111777527
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048111
2-[[N'-benzyl-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111187521
2-[[N'-[(4-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111131210
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111777597
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048159
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111770127
N,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111363882
2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110048156
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048115

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110048119) is 2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(C/N=C(\NCCN2CCOCC2)NCC(=O)N(C)C)cc1Cl.I.
What is the InChIKey of 2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is LRTHPWFPYXZJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN5O3.HI/c1-24(2)18(26)14-23-19(21-6-7-25-8-10-28-11-9-25)22-13-15-4-5-17(27-3)16(20)12-15;/h4-5,12H,6-11,13-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 539.85 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110048119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).