2-(dimethylamino)-N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide

C22H31N5O2 — CID 109409303

IUPAC2-(dimethylamino)-N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
SMILESC/N=C(/NCc1cccc(NC(=O)CN(C)C)c1)NCC(CO)c1ccccc1
InChIInChI=1S/C22H31N5O2/c1-23-22(25-14-19(16-28)18-9-5-4-6-10-18)24-13-17-8-7-11-20(12-17)26-21(29)15-27(2)3/h4-12,19,28H,13-16H2,1-3H3,(H,26,29)(H2,23,24,25)
InChIKeyUSRQPGHKSLYCBX-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.63
Rot. Bonds9

About 2-(dimethylamino)-N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide

2-(dimethylamino)-N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide (PubChem CID 109409303) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
PubChem CID109409303
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name2-(dimethylamino)-N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
SMILESC/N=C(/NCc1cccc(NC(=O)CN(C)C)c1)NCC(CO)c1ccccc1
InChIInChI=1S/C22H31N5O2/c1-23-22(25-14-19(16-28)18-9-5-4-6-10-18)24-13-17-8-7-11-20(12-17)26-21(29)15-27(2)3/h4-12,19,28H,13-16H2,1-3H3,(H,26,29)(H2,23,24,25)
InChIKeyUSRQPGHKSLYCBX-UHFFFAOYSA-N
XLogP1.63
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.63
H-Bond Donors ≤ 54
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

2-(dimethylamino)-N-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111249856
2-(dimethylamino)-N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 111126312
N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 109409269
1-[(3-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409179
2-(dimethylamino)-N-[3-[[[N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111013707
2-(dimethylamino)-N-[3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111247510
2-(dimethylamino)-N-[3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111011581
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 109408791
2-(dimethylamino)-N-[3-[[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111222838
2-(dimethylamino)-N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109469314
2-(dimethylamino)-N-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111589031
N-[1-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-1-oxopropan-2-yl]benzamide
CID 55869460

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide (CID 109409303) is 2-(dimethylamino)-N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide is C/N=C(/NCc1cccc(NC(=O)CN(C)C)c1)NCC(CO)c1ccccc1.
What is the InChIKey of 2-(dimethylamino)-N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide?
The InChIKey is USRQPGHKSLYCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-23-22(25-14-19(16-28)18-9-5-4-6-10-18)24-13-17-8-7-11-20(12-17)26-21(29)15-27(2)3/h4-12,19,28H,13-16H2,1-3H3,(H,26,29)(H2,23,24,25).
What are the key properties of 2-(dimethylamino)-N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide?
2-(dimethylamino)-N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide has a molecular weight of 397.52 g/mol, XLogP of 1.63, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 109409303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).