1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine

C17H24N4O — CID 111558937

IUPAC1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C17H24N4O/c1-13(2)10-20-17(18)19-9-5-8-16(22)21-11-14-6-3-4-7-15(14)12-21/h3-4,6-7H,1,5,8-12H2,2H3,(H3,18,19,20)
InChIKeyJFEDNOZMWCNKOR-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.79
Rot. Bonds6

About 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine (PubChem CID 111558937) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine
PubChem CID111558937
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C17H24N4O/c1-13(2)10-20-17(18)19-9-5-8-16(22)21-11-14-6-3-4-7-15(14)12-21/h3-4,6-7H,1,5,8-12H2,2H3,(H3,18,19,20)
InChIKeyJFEDNOZMWCNKOR-UHFFFAOYSA-N
XLogP1.79
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine
CID 111811082
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide
CID 111811089
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide
CID 111810799
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111810790
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111810744
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-octylguanidine
CID 111098129
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-propylguanidine
CID 111558665
3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride
CID 120500823
4-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]pentanamide;hydrochloride
CID 120562655
N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]piperidine-2-carboxamide
CID 119323819
N-benzyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111092317
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111558798

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine (CID 111558937) is 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\N)NCCCC(=O)N1Cc2ccccc2C1.
What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is JFEDNOZMWCNKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-13(2)10-20-17(18)19-9-5-8-16(22)21-11-14-6-3-4-7-15(14)12-21/h3-4,6-7H,1,5,8-12H2,2H3,(H3,18,19,20).
What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine?
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 300.41 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111558937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).