ethyl N-[1-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide

C19H31IN4O3 — CID 111599175

IUPACethyl N-[1-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
SMILESCCOC(=O)NC(C/N=C(\N)NC1CCOc2ccccc21)CC(C)C.I
InChIInChI=1S/C19H30N4O3.HI/c1-4-25-19(24)22-14(11-13(2)3)12-21-18(20)23-16-9-10-26-17-8-6-5-7-15(16)17;/h5-8,13-14,16H,4,9-12H2,1-3H3,(H,22,24)(H3,20,21,23);1H
InChIKeyZKYRSFQFULCEAR-UHFFFAOYSA-N
MW490.39 g/mol
LogP3.19
Rot. Bonds7

About ethyl N-[1-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide

ethyl N-[1-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (PubChem CID 111599175) has the molecular formula C19H31IN4O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is ethyl N-[1-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[1-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
PubChem CID111599175
Molecular FormulaC19H31IN4O3
Molecular Weight490.39 g/mol
Exact Mass490.14
IUPAC Nameethyl N-[1-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
SMILESCCOC(=O)NC(C/N=C(\N)NC1CCOc2ccccc21)CC(C)C.I
InChIInChI=1S/C19H30N4O3.HI/c1-4-25-19(24)22-14(11-13(2)3)12-21-18(20)23-16-9-10-26-17-8-6-5-7-15(16)17;/h5-8,13-14,16H,4,9-12H2,1-3H3,(H,22,24)(H3,20,21,23);1H
InChIKeyZKYRSFQFULCEAR-UHFFFAOYSA-N
XLogP3.19
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 53.19
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111820683
2-(2-anilino-3-methylbutyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111598079
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenoxy)propyl]guanidine
CID 111820684
ethyl 2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoacetate
CID 62365066
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111598659
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3-ethoxy-4-methylpentyl)guanidine
CID 111823053
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-[2-(4-fluorophenoxy)propyl]guanidine
CID 111820274
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
CID 111599208
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111598615
N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 119140657

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[1-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (CID 111599175) is ethyl N-[1-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[1-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[1-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is CCOC(=O)NC(C/N=C(\N)NC1CCOc2ccccc21)CC(C)C.I.
What is the InChIKey of ethyl N-[1-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The InChIKey is ZKYRSFQFULCEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.HI/c1-4-25-19(24)22-14(11-13(2)3)12-21-18(20)23-16-9-10-26-17-8-6-5-7-15(16)17;/h5-8,13-14,16H,4,9-12H2,1-3H3,(H,22,24)(H3,20,21,23);1H.
What are the key properties of ethyl N-[1-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
ethyl N-[1-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111599175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).