methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide

C19H23IN4O2 — CID 111066304

IUPACmethyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
SMILESCOC(=O)Nc1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc1.I
InChIInChI=1S/C19H22N4O2.HI/c1-25-19(24)23-16-8-5-13(6-9-16)12-21-18(20)22-17-10-7-14-3-2-4-15(14)11-17;/h5-11H,2-4,12H2,1H3,(H,23,24)(H3,20,21,22);1H
InChIKeyZYRMEAMEMTYLJU-UHFFFAOYSA-N
MW466.32 g/mol
LogP3.90
Rot. Bonds4

About methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide

methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide (PubChem CID 111066304) has the molecular formula C19H23IN4O2 and a molecular weight of 466.32 g/mol. Its IUPAC name is methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide.

Molecular Properties

Compound Namemethyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
PubChem CID111066304
Molecular FormulaC19H23IN4O2
Molecular Weight466.32 g/mol
Exact Mass466.09
IUPAC Namemethyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
SMILESCOC(=O)Nc1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc1.I
InChIInChI=1S/C19H22N4O2.HI/c1-25-19(24)23-16-8-5-13(6-9-16)12-21-18(20)22-17-10-7-14-3-2-4-15(14)11-17;/h5-11H,2-4,12H2,1H3,(H,23,24)(H3,20,21,22);1H
InChIKeyZYRMEAMEMTYLJU-UHFFFAOYSA-N
XLogP3.90
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate
CID 111066305
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111052071
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111095666
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111072741
methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066322
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052528
1-(2,3-dihydro-1H-inden-5-yl)-2-[(6-methyl-3-pyridinyl)methyl]guanidine
CID 119118827
4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
CID 111072119
1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061404
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111066664
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111071233

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The IUPAC name of methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide (CID 111066304) is methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide.
What is the SMILES notation for methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The canonical SMILES for methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide is COC(=O)Nc1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc1.I.
What is the InChIKey of methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The InChIKey is ZYRMEAMEMTYLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2.HI/c1-25-19(24)23-16-8-5-13(6-9-16)12-21-18(20)22-17-10-7-14-3-2-4-15(14)11-17;/h5-11H,2-4,12H2,1H3,(H,23,24)(H3,20,21,22);1H.
What are the key properties of methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide has a molecular weight of 466.32 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide is sourced from PubChem (CID 111066304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).