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

C19H22N4O2 — CID 111066305

IUPACmethyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C19H22N4O2/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)
InChIKeyMNMAMPPWWZCRRJ-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.28
Rot. Bonds4

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

methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate (PubChem CID 111066305) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate
PubChem CID111066305
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Namemethyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C19H22N4O2/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)
InChIKeyMNMAMPPWWZCRRJ-UHFFFAOYSA-N
XLogP3.28
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.28
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'}

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Related Compounds

methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066304
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
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
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-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061404
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111721769
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3,5-dimethylphenyl)guanidine
CID 111071214

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?
The IUPAC name of methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate (CID 111066305) is methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)cc1.
What is the InChIKey of methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate?
The InChIKey is MNMAMPPWWZCRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/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).
What are the key properties of methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate?
methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate has a molecular weight of 338.41 g/mol, XLogP of 3.28, 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 is sourced from PubChem (CID 111066305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).