2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-phenylacetamide

C23H31N5O2 — CID 111375063

IUPAC2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-phenylacetamide
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCC(=O)Nc1ccccc1
InChIInChI=1S/C23H31N5O2/c1-2-24-23(26-17-22(29)27-21-10-4-3-5-11-21)25-16-19-8-6-7-9-20(19)18-28-12-14-30-15-13-28/h3-11H,2,12-18H2,1H3,(H,27,29)(H2,24,25,26)
InChIKeyLGPBOJSDPPZDKK-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.21
Rot. Bonds8

About 2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-phenylacetamide

2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-phenylacetamide (PubChem CID 111375063) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-phenylacetamide
PubChem CID111375063
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-phenylacetamide
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCC(=O)Nc1ccccc1
InChIInChI=1S/C23H31N5O2/c1-2-24-23(26-17-22(29)27-21-10-4-3-5-11-21)25-16-19-8-6-7-9-20(19)18-28-12-14-30-15-13-28/h3-11H,2,12-18H2,1H3,(H,27,29)(H2,24,25,26)
InChIKeyLGPBOJSDPPZDKK-UHFFFAOYSA-N
XLogP2.21
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.21
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

2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111374347
2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111636495
N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111375164
1-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151367
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374303
3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111374281
3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111374280
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375760
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 109417454
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374132
3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111374662
1-tert-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110966606

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-phenylacetamide?
The IUPAC name of 2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-phenylacetamide (CID 111375063) is 2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-phenylacetamide.
What is the SMILES notation for 2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-phenylacetamide?
The canonical SMILES for 2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-phenylacetamide is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-phenylacetamide?
The InChIKey is LGPBOJSDPPZDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-2-24-23(26-17-22(29)27-21-10-4-3-5-11-21)25-16-19-8-6-7-9-20(19)18-28-12-14-30-15-13-28/h3-11H,2,12-18H2,1H3,(H,27,29)(H2,24,25,26).
What are the key properties of 2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-phenylacetamide?
2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-phenylacetamide has a molecular weight of 409.53 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-phenylacetamide is sourced from PubChem (CID 111375063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).