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

C20H24N4O2 — CID 111043064

IUPACN-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCC/N=C(\N)Nc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C20H24N4O2/c1-26-18-7-3-6-16(13-18)19(25)22-10-11-23-20(21)24-17-9-8-14-4-2-5-15(14)12-17/h3,6-9,12-13H,2,4-5,10-11H2,1H3,(H,22,25)(H3,21,23,24)
InChIKeyJTSXHICIALXQBC-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.34
Rot. Bonds6

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

N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide (PubChem CID 111043064) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide
PubChem CID111043064
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC NameN-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCC/N=C(\N)Nc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C20H24N4O2/c1-26-18-7-3-6-16(13-18)19(25)22-10-11-23-20(21)24-17-9-8-14-4-2-5-15(14)12-17/h3,6-9,12-13H,2,4-5,10-11H2,1H3,(H,22,25)(H3,21,23,24)
InChIKeyJTSXHICIALXQBC-UHFFFAOYSA-N
XLogP2.34
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.34
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'}

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Related Compounds

N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 111042722
N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111043065
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3,4-dichlorobenzamide;hydroiodide
CID 111055808
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046955
N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111043011
N-[2-[[amino-(3-methoxyanilino)methylidene]amino]ethyl]-4-chlorobenzamide
CID 111042938
N-[2-[[amino-(3-methoxyanilino)methylidene]amino]ethyl]-4-chlorobenzamide;hydroiodide
CID 111042937
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111095009
3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817606
3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111087316
N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide
CID 111043016
N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]-3-bromobenzamide;hydroiodide
CID 111094126

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide (CID 111043064) is N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NCC/N=C(\N)Nc2ccc3c(c2)CCC3)c1.
What is the InChIKey of N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide?
The InChIKey is JTSXHICIALXQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-26-18-7-3-6-16(13-18)19(25)22-10-11-23-20(21)24-17-9-8-14-4-2-5-15(14)12-17/h3,6-9,12-13H,2,4-5,10-11H2,1H3,(H,22,25)(H3,21,23,24).
What are the key properties of N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide?
N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide has a molecular weight of 352.44 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 111043064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).