1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine

C17H28N4O — CID 167867961

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
SMILESC/N=C(\NCCN(C)C(C)C)NC1CCOc2ccccc21
InChIInChI=1S/C17H28N4O/c1-13(2)21(4)11-10-19-17(18-3)20-15-9-12-22-16-8-6-5-7-14(15)16/h5-8,13,15H,9-12H2,1-4H3,(H2,18,19,20)
InChIKeyKRYHJXKUKXPYJJ-UHFFFAOYSA-N
MW304.44 g/mol
LogP2.02
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine

1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine (PubChem CID 167867961) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
PubChem CID167867961
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
SMILESC/N=C(\NCCN(C)C(C)C)NC1CCOc2ccccc21
InChIInChI=1S/C17H28N4O/c1-13(2)21(4)11-10-19-17(18-3)20-15-9-12-22-16-8-6-5-7-14(15)16/h5-8,13,15H,9-12H2,1-4H3,(H2,18,19,20)
InChIKeyKRYHJXKUKXPYJJ-UHFFFAOYSA-N
XLogP2.02
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.02
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'}

Analyze 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine 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

1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-(2-prop-2-ynylsulfanylethyl)guanidine
CID 119160587
N-cyclopropyl-4-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-methylcarbamimidoyl]amino]butanamide
CID 111316036
1-[(4-bromophenyl)methyl]-3-(3,4-dihydro-2H-chromen-4-yl)-2-methylguanidine;hydroiodide
CID 111977394
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(dimethylamino)ethyl]urea
CID 110866006
1-(3,4-dihydro-2H-chromen-4-yl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-2-methylguanidine
CID 119156870
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515320
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111906815
N-[2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111316008
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111316098
1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-methylpropyl)thiourea
CID 115571937
2-methyl-1-(2-methylcyclopropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111961691
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111885745

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine (CID 167867961) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine is C/N=C(\NCCN(C)C(C)C)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
The InChIKey is KRYHJXKUKXPYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-13(2)21(4)11-10-19-17(18-3)20-15-9-12-22-16-8-6-5-7-14(15)16/h5-8,13,15H,9-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine has a molecular weight of 304.44 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine is sourced from PubChem (CID 167867961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).