2-[3-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide

C23H31N5O3 — CID 111767423

IUPAC2-[3-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(\NCc1cccc(OCC(N)=O)c1)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C23H31N5O3/c1-25-23(26-14-18-5-4-8-21(13-18)31-17-22(24)29)27-15-19-6-2-3-7-20(19)16-28-9-11-30-12-10-28/h2-8,13H,9-12,14-17H2,1H3,(H2,24,29)(H2,25,26,27)
InChIKeyMWYYOBPYOZHIBL-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.25
Rot. Bonds9

About 2-[3-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide

2-[3-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide (PubChem CID 111767423) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[3-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
PubChem CID111767423
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name2-[3-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(\NCc1cccc(OCC(N)=O)c1)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C23H31N5O3/c1-25-23(26-14-18-5-4-8-21(13-18)31-17-22(24)29)27-15-19-6-2-3-7-20(19)16-28-9-11-30-12-10-28/h2-8,13H,9-12,14-17H2,1H3,(H2,24,29)(H2,25,26,27)
InChIKeyMWYYOBPYOZHIBL-UHFFFAOYSA-N
XLogP1.25
TPSA101.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[3-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111769082
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375175
4-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111374395
N-ethyl-3-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111374839
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111991154
2-[3-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111998964
2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111991155
2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760760
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134226
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111004963
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375372

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide (CID 111767423) is 2-[3-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide is C/N=C(\NCc1cccc(OCC(N)=O)c1)NCc1ccccc1CN1CCOCC1.
What is the InChIKey of 2-[3-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
The InChIKey is MWYYOBPYOZHIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-25-23(26-14-18-5-4-8-21(13-18)31-17-22(24)29)27-15-19-6-2-3-7-20(19)16-28-9-11-30-12-10-28/h2-8,13H,9-12,14-17H2,1H3,(H2,24,29)(H2,25,26,27).
What are the key properties of 2-[3-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide?
2-[3-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide has a molecular weight of 425.53 g/mol, XLogP of 1.25, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111767423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).