tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylcarbamate

C18H28N4O2 — CID 111096152

IUPACtert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylcarbamate
SMILESCN(CC/N=C(\N)Nc1ccc2c(c1)CCC2)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N4O2/c1-18(2,3)24-17(23)22(4)11-10-20-16(19)21-15-9-8-13-6-5-7-14(13)12-15/h8-9,12H,5-7,10-11H2,1-4H3,(H3,19,20,21)
InChIKeyMIYUQVSSFAMSHW-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.77
Rot. Bonds4

About tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylcarbamate (PubChem CID 111096152) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylcarbamate
PubChem CID111096152
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Nametert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylcarbamate
SMILESCN(CC/N=C(\N)Nc1ccc2c(c1)CCC2)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N4O2/c1-18(2,3)24-17(23)22(4)11-10-20-16(19)21-15-9-8-13-6-5-7-14(13)12-15/h8-9,12H,5-7,10-11H2,1-4H3,(H3,19,20,21)
InChIKeyMIYUQVSSFAMSHW-UHFFFAOYSA-N
XLogP2.77
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.77
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

tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111096908
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085772
tert-butyl N-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]ethyl]-N-methylcarbamate
CID 111721649
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111095009
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 111066403
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[ethyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111096431
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111043516
2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 119147795
2-(2-cyclopropylethyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111814632
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-(2-propan-2-yloxyethyl)guanidine;hydroiodide
CID 110032707
propan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide
CID 110062047

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylcarbamate (CID 111096152) is tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylcarbamate is CN(CC/N=C(\N)Nc1ccc2c(c1)CCC2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylcarbamate?
The InChIKey is MIYUQVSSFAMSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-18(2,3)24-17(23)22(4)11-10-20-16(19)21-15-9-8-13-6-5-7-14(13)12-15/h8-9,12H,5-7,10-11H2,1-4H3,(H3,19,20,21).
What are the key properties of tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylcarbamate has a molecular weight of 332.45 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 111096152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).