N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C16H23IN4O2 — CID 119140657

IUPACN-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESI.N/C(=N\CCNC(=O)C1CC1)NC1CCOc2ccccc21
InChIInChI=1S/C16H22N4O2.HI/c17-16(19-9-8-18-15(21)11-5-6-11)20-13-7-10-22-14-4-2-1-3-12(13)14;/h1-4,11,13H,5-10H2,(H,18,21)(H3,17,19,20);1H
InChIKeyQWAPSQWSHKBBAT-UHFFFAOYSA-N
MW430.29 g/mol
LogP1.56
Rot. Bonds5

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

N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 119140657) has the molecular formula C16H23IN4O2 and a molecular weight of 430.29 g/mol. Its IUPAC name is N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID119140657
Molecular FormulaC16H23IN4O2
Molecular Weight430.29 g/mol
Exact Mass430.09
IUPAC NameN-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESI.N/C(=N\CCNC(=O)C1CC1)NC1CCOc2ccccc21
InChIInChI=1S/C16H22N4O2.HI/c17-16(19-9-8-18-15(21)11-5-6-11)20-13-7-10-22-14-4-2-1-3-12(13)14;/h1-4,11,13H,5-10H2,(H,18,21)(H3,17,19,20);1H
InChIKeyQWAPSQWSHKBBAT-UHFFFAOYSA-N
XLogP1.56
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide
CID 111598174
1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111598925
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide
CID 119146620
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111599164
2-(2-chloroprop-2-enyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119147890
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]guanidine;hydroiodide
CID 111599933
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(pyrazin-2-ylamino)ethyl]guanidine;hydroiodide
CID 119140787
cyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide
CID 111810885
3-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111819539

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 119140657) is N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide is I.N/C(=N\CCNC(=O)C1CC1)NC1CCOc2ccccc21.
What is the InChIKey of N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is QWAPSQWSHKBBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.HI/c17-16(19-9-8-18-15(21)11-5-6-11)20-13-7-10-22-14-4-2-1-3-12(13)14;/h1-4,11,13H,5-10H2,(H,18,21)(H3,17,19,20);1H.
What are the key properties of N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 430.29 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 119140657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).