1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine

C16H20N4 — CID 111721769

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine
SMILESCn1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C16H20N4/c1-20-8-7-12(11-20)10-18-16(17)19-15-6-5-13-3-2-4-14(13)9-15/h5-9,11H,2-4,10H2,1H3,(H3,17,18,19)
InChIKeyKHXPNHAUBKSUFJ-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.44
Rot. Bonds3

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine

1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine (PubChem CID 111721769) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine
PubChem CID111721769
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine
SMILESCn1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C16H20N4/c1-20-8-7-12(11-20)10-18-16(17)19-15-6-5-13-3-2-4-14(13)9-15/h5-9,11H,2-4,10H2,1H3,(H3,17,18,19)
InChIKeyKHXPNHAUBKSUFJ-UHFFFAOYSA-N
XLogP2.44
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-ethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 120973408
1-(2,3-dihydro-1H-inden-5-yl)-2-[(6-methyl-3-pyridinyl)methyl]guanidine
CID 119118827
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111044144
methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate
CID 111066305
2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 122097572
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033531
methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066304
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3,5-dimethylphenyl)guanidine
CID 111071214
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111071811
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine
CID 111071234
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine
CID 111071256

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine (CID 111721769) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine is Cn1ccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)c1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
The InChIKey is KHXPNHAUBKSUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-20-8-7-12(11-20)10-18-16(17)19-15-6-5-13-3-2-4-14(13)9-15/h5-9,11H,2-4,10H2,1H3,(H3,17,18,19).
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine?
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine has a molecular weight of 268.36 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine is sourced from PubChem (CID 111721769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).