propan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide

C17H26IN3O2 — CID 110062047

IUPACpropan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide
SMILESCC(C)OC(=O)CCC/N=C(\N)Nc1ccc2c(c1)CCC2.I
InChIInChI=1S/C17H25N3O2.HI/c1-12(2)22-16(21)7-4-10-19-17(18)20-15-9-8-13-5-3-6-14(13)11-15;/h8-9,11-12H,3-7,10H2,1-2H3,(H3,18,19,20);1H
InChIKeyAHJUNXPGGXDJPN-UHFFFAOYSA-N
MW431.32 g/mol
LogP3.25
Rot. Bonds6

About propan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide

propan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide (PubChem CID 110062047) has the molecular formula C17H26IN3O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is propan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide.

Molecular Properties

Compound Namepropan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide
PubChem CID110062047
Molecular FormulaC17H26IN3O2
Molecular Weight431.32 g/mol
Exact Mass431.11
IUPAC Namepropan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide
SMILESCC(C)OC(=O)CCC/N=C(\N)Nc1ccc2c(c1)CCC2.I
InChIInChI=1S/C17H25N3O2.HI/c1-12(2)22-16(21)7-4-10-19-17(18)20-15-9-8-13-5-3-6-14(13)11-15;/h8-9,11-12H,3-7,10H2,1-2H3,(H3,18,19,20);1H
InChIKeyAHJUNXPGGXDJPN-UHFFFAOYSA-N
XLogP3.25
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 53.25
H-Bond Donors ≤ 52
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

propan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate
CID 110062014
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-propan-2-yloxyethyl)guanidine;hydroiodide
CID 110032707
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111043516
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111035662
4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-cyclopropylbutanamide
CID 111066143
2-(3-butoxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111025834
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111035824
1-(2,3-dihydro-1H-inden-5-yl)-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816505
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111063702
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-hydroxyethoxy)propyl]guanidine
CID 110018612
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[ethyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111096431
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111095009

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide?
The IUPAC name of propan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide (CID 110062047) is propan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide.
What is the SMILES notation for propan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide?
The canonical SMILES for propan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide is CC(C)OC(=O)CCC/N=C(\N)Nc1ccc2c(c1)CCC2.I.
What is the InChIKey of propan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide?
The InChIKey is AHJUNXPGGXDJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.HI/c1-12(2)22-16(21)7-4-10-19-17(18)20-15-9-8-13-5-3-6-14(13)11-15;/h8-9,11-12H,3-7,10H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of propan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide?
propan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide has a molecular weight of 431.32 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide is sourced from PubChem (CID 110062047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).