2-[[N'-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C22H28N4O2 — CID 111556157

IUPAC2-[[N'-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESC=CCOc1ccccc1CN/C(=N/Cc1ccccc1)NCC(=O)N(C)C
InChIInChI=1S/C22H28N4O2/c1-4-14-28-20-13-9-8-12-19(20)16-24-22(25-17-21(27)26(2)3)23-15-18-10-6-5-7-11-18/h4-13H,1,14-17H2,2-3H3,(H2,23,24,25)
InChIKeyBKIZQQYUMYCRQD-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.58
Rot. Bonds9

About 2-[[N'-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111556157) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111556157
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name2-[[N'-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESC=CCOc1ccccc1CN/C(=N/Cc1ccccc1)NCC(=O)N(C)C
InChIInChI=1S/C22H28N4O2/c1-4-14-28-20-13-9-8-12-19(20)16-24-22(25-17-21(27)26(2)3)23-15-18-10-6-5-7-11-18/h4-13H,1,14-17H2,2-3H3,(H2,23,24,25)
InChIKeyBKIZQQYUMYCRQD-UHFFFAOYSA-N
XLogP2.58
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[N'-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111557000
4-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111555832
2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111982990
N,N-dimethyl-3-[(2-prop-2-enoxyphenyl)methylamino]propanamide
CID 54935293
2-[[N-[(2-methoxyphenyl)methyl]-N'-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111218181
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555593
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate
CID 111162427
2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111982709
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556795
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556605
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162426
2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364679

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111556157) is 2-[[N'-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is C=CCOc1ccccc1CN/C(=N/Cc1ccccc1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N'-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is BKIZQQYUMYCRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-4-14-28-20-13-9-8-12-19(20)16-24-22(25-17-21(27)26(2)3)23-15-18-10-6-5-7-11-18/h4-13H,1,14-17H2,2-3H3,(H2,23,24,25).
What are the key properties of 2-[[N'-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 380.49 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111556157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).