3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide

C21H25BrN4O2 — CID 111808046

IUPAC3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide
SMILESCN(Cc1ccccc1Br)C(=O)CC/N=C(\N)NC1CCOc2ccccc21
InChIInChI=1S/C21H25BrN4O2/c1-26(14-15-6-2-4-8-17(15)22)20(27)10-12-24-21(23)25-18-11-13-28-19-9-5-3-7-16(18)19/h2-9,18H,10-14H2,1H3,(H3,23,24,25)
InChIKeyMIZIFZCBFFTSDZ-UHFFFAOYSA-N
MW445.36 g/mol
LogP3.23
Rot. Bonds6

About 3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide

3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide (PubChem CID 111808046) has the molecular formula C21H25BrN4O2 and a molecular weight of 445.36 g/mol. Its IUPAC name is 3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide
PubChem CID111808046
Molecular FormulaC21H25BrN4O2
Molecular Weight445.36 g/mol
Exact Mass444.12
IUPAC Name3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide
SMILESCN(Cc1ccccc1Br)C(=O)CC/N=C(\N)NC1CCOc2ccccc21
InChIInChI=1S/C21H25BrN4O2/c1-26(14-15-6-2-4-8-17(15)22)20(27)10-12-24-21(23)25-18-11-13-28-19-9-5-3-7-16(18)19/h2-9,18H,10-14H2,1H3,(H3,23,24,25)
InChIKeyMIZIFZCBFFTSDZ-UHFFFAOYSA-N
XLogP3.23
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 53.23
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'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide
CID 111752459
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111599164
N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 119140657
3-[[amino(morpholin-4-yl)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide;hydroiodide
CID 111808057
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111598017
3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 119140846
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600095
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-(dimethylamino)cyclopropyl]methyl]guanidine
CID 122099464
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-methyl-3-phenylbutyl)guanidine;hydrobromide
CID 155949639

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide?
The IUPAC name of 3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide (CID 111808046) is 3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for 3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide is CN(Cc1ccccc1Br)C(=O)CC/N=C(\N)NC1CCOc2ccccc21.
What is the InChIKey of 3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide?
The InChIKey is MIZIFZCBFFTSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O2/c1-26(14-15-6-2-4-8-17(15)22)20(27)10-12-24-21(23)25-18-11-13-28-19-9-5-3-7-16(18)19/h2-9,18H,10-14H2,1H3,(H3,23,24,25).
What are the key properties of 3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide?
3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide has a molecular weight of 445.36 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-[(2-bromophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 111808046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).