1-cyclohexyl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine

C21H32N4O — CID 111559132

IUPAC1-cyclohexyl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)NC1CCCCC1
InChIInChI=1S/C21H32N4O/c1-2-22-21(24-19-11-4-3-5-12-19)23-14-8-13-20(26)25-15-17-9-6-7-10-18(17)16-25/h6-7,9-10,19H,2-5,8,11-16H2,1H3,(H2,22,23,24)
InChIKeyDPHHZJLBSFHHIO-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.20
Rot. Bonds6

About 1-cyclohexyl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine

1-cyclohexyl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine (PubChem CID 111559132) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine
PubChem CID111559132
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name1-cyclohexyl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine
SMILESCCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)NC1CCCCC1
InChIInChI=1S/C21H32N4O/c1-2-22-21(24-19-11-4-3-5-12-19)23-14-8-13-20(26)25-15-17-9-6-7-10-18(17)16-25/h6-7,9-10,19H,2-5,8,11-16H2,1H3,(H2,22,23,24)
InChIKeyDPHHZJLBSFHHIO-UHFFFAOYSA-N
XLogP3.20
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.20
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'}

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Related Compounds

2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-propan-2-ylguanidine
CID 111827369
1-(3-cyclohexyloxypropyl)-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine
CID 111559054
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136920422
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111558838
N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444286
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111558765
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-propylguanidine
CID 111558665
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111558906
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111558986
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111558829
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979318
4-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 110991754

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine?
The IUPAC name of 1-cyclohexyl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine (CID 111559132) is 1-cyclohexyl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine.
What is the SMILES notation for 1-cyclohexyl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine?
The canonical SMILES for 1-cyclohexyl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine is CCN/C(=N\CCCC(=O)N1Cc2ccccc2C1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine?
The InChIKey is DPHHZJLBSFHHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-2-22-21(24-19-11-4-3-5-12-19)23-14-8-13-20(26)25-15-17-9-6-7-10-18(17)16-25/h6-7,9-10,19H,2-5,8,11-16H2,1H3,(H2,22,23,24).
What are the key properties of 1-cyclohexyl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine?
1-cyclohexyl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine has a molecular weight of 356.51 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethylguanidine is sourced from PubChem (CID 111559132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).