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

C22H28N4O2 — CID 111598376

IUPAC4-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C/N=C(\N)NC2CCOc3ccccc32)cc1
InChIInChI=1S/C22H28N4O2/c1-3-26(4-2)21(27)17-11-9-16(10-12-17)15-24-22(23)25-19-13-14-28-20-8-6-5-7-18(19)20/h5-12,19H,3-4,13-15H2,1-2H3,(H3,23,24,25)
InChIKeyNHAMUNJSOLWLHR-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.10
Rot. Bonds6

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

4-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]-N,N-diethylbenzamide (PubChem CID 111598376) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
PubChem CID111598376
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name4-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C/N=C(\N)NC2CCOc3ccccc32)cc1
InChIInChI=1S/C22H28N4O2/c1-3-26(4-2)21(27)17-11-9-16(10-12-17)15-24-22(23)25-19-13-14-28-20-8-6-5-7-18(19)20/h5-12,19H,3-4,13-15H2,1-2H3,(H3,23,24,25)
InChIKeyNHAMUNJSOLWLHR-UHFFFAOYSA-N
XLogP3.10
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.10
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-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(methylsulfanylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 120973800
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598073
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine
CID 111599080
benzyl 3-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111600213
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111597543
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methoxy-3-nitrophenyl)methyl]guanidine
CID 119140908
N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 119140657
3-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111819539
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600269

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]-N,N-diethylbenzamide (CID 111598376) is 4-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(C/N=C(\N)NC2CCOc3ccccc32)cc1.
What is the InChIKey of 4-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]-N,N-diethylbenzamide?
The InChIKey is NHAMUNJSOLWLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-3-26(4-2)21(27)17-11-9-16(10-12-17)15-24-22(23)25-19-13-14-28-20-8-6-5-7-18(19)20/h5-12,19H,3-4,13-15H2,1-2H3,(H3,23,24,25).
What are the key properties of 4-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]-N,N-diethylbenzamide?
4-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]-N,N-diethylbenzamide has a molecular weight of 380.49 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 111598376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).