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

C21H35N5O2 — CID 111374281

IUPAC3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCC(=O)NC(C)C
InChIInChI=1S/C21H35N5O2/c1-4-22-21(23-10-9-20(27)25-17(2)3)24-15-18-7-5-6-8-19(18)16-26-11-13-28-14-12-26/h5-8,17H,4,9-16H2,1-3H3,(H,25,27)(H2,22,23,24)
InChIKeyVOTFGNAGQSTTQR-UHFFFAOYSA-N
MW389.54 g/mol
LogP1.49
Rot. Bonds9

About 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide

3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 111374281) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
PubChem CID111374281
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCC(=O)NC(C)C
InChIInChI=1S/C21H35N5O2/c1-4-22-21(23-10-9-20(27)25-17(2)3)24-15-18-7-5-6-8-19(18)16-26-11-13-28-14-12-26/h5-8,17H,4,9-16H2,1-3H3,(H,25,27)(H2,22,23,24)
InChIKeyVOTFGNAGQSTTQR-UHFFFAOYSA-N
XLogP1.49
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.49
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

3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111374280
N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111375164
3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111635413
1-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151367
3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111374662
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111248849
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111755236
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375760
3-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111187811
1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111604750
ethyl 7-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate
CID 111375233
2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-phenylacetamide
CID 111375063

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide (CID 111374281) is 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCCC(=O)NC(C)C.
What is the InChIKey of 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is VOTFGNAGQSTTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-4-22-21(23-10-9-20(27)25-17(2)3)24-15-18-7-5-6-8-19(18)16-26-11-13-28-14-12-26/h5-8,17H,4,9-16H2,1-3H3,(H,25,27)(H2,22,23,24).
What are the key properties of 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide?
3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 389.54 g/mol, XLogP of 1.49, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 111374281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).