3-amino-4-[[1-(3-methoxyphenyl)cyclopentyl]methylamino]cyclobut-3-ene-1,2-dione

C17H20N2O3 — CID 167876645

IUPAC3-amino-4-[[1-(3-methoxyphenyl)cyclopentyl]methylamino]cyclobut-3-ene-1,2-dione
SMILESCOc1cccc(C2(CNc3c(N)c(=O)c3=O)CCCC2)c1
InChIInChI=1S/C17H20N2O3/c1-22-12-6-4-5-11(9-12)17(7-2-3-8-17)10-19-14-13(18)15(20)16(14)21/h4-6,9,19H,2-3,7-8,10,18H2,1H3
InChIKeySSMVAUQESHMEEN-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.80
Rot. Bonds5

About 3-amino-4-[[1-(3-methoxyphenyl)cyclopentyl]methylamino]cyclobut-3-ene-1,2-dione

3-amino-4-[[1-(3-methoxyphenyl)cyclopentyl]methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 167876645) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-amino-4-[[1-(3-methoxyphenyl)cyclopentyl]methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[[1-(3-methoxyphenyl)cyclopentyl]methylamino]cyclobut-3-ene-1,2-dione
PubChem CID167876645
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name3-amino-4-[[1-(3-methoxyphenyl)cyclopentyl]methylamino]cyclobut-3-ene-1,2-dione
SMILESCOc1cccc(C2(CNc3c(N)c(=O)c3=O)CCCC2)c1
InChIInChI=1S/C17H20N2O3/c1-22-12-6-4-5-11(9-12)17(7-2-3-8-17)10-19-14-13(18)15(20)16(14)21/h4-6,9,19H,2-3,7-8,10,18H2,1H3
InChIKeySSMVAUQESHMEEN-UHFFFAOYSA-N
XLogP1.80
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(3-methoxyphenyl)cycloheptyl]methyl]-2-methylpropan-2-amine
CID 63511751
N-[[1-(3-methoxyphenyl)cyclohexyl]methyl]cyclopropanamine
CID 62594616
4-amino-3-methoxy-N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]butanamide
CID 120592015
N-[[4-(3-methoxyphenyl)oxan-4-yl]methyl]propan-2-amine
CID 62594249
N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-3-methylsulfonyl-4-nitroaniline
CID 133401643
1-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 111109756
2-amino-N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120792751
6-[[1-(3-methoxyphenyl)cyclobutyl]methylamino]-N-methylpyridazine-3-carboxamide
CID 170579044
4-hydroxy-N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119780127
4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122001389
2-(3-methoxyphenyl)-2-methylcyclohexan-1-one
CID 20571960
[4-(3-methoxyphenyl)oxan-4-yl]methanamine
CID 61264029

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-(3-methoxyphenyl)cyclopentyl]methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[[1-(3-methoxyphenyl)cyclopentyl]methylamino]cyclobut-3-ene-1,2-dione (CID 167876645) is 3-amino-4-[[1-(3-methoxyphenyl)cyclopentyl]methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[[1-(3-methoxyphenyl)cyclopentyl]methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[[1-(3-methoxyphenyl)cyclopentyl]methylamino]cyclobut-3-ene-1,2-dione is COc1cccc(C2(CNc3c(N)c(=O)c3=O)CCCC2)c1.
What is the InChIKey of 3-amino-4-[[1-(3-methoxyphenyl)cyclopentyl]methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is SSMVAUQESHMEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-22-12-6-4-5-11(9-12)17(7-2-3-8-17)10-19-14-13(18)15(20)16(14)21/h4-6,9,19H,2-3,7-8,10,18H2,1H3.
What are the key properties of 3-amino-4-[[1-(3-methoxyphenyl)cyclopentyl]methylamino]cyclobut-3-ene-1,2-dione?
3-amino-4-[[1-(3-methoxyphenyl)cyclopentyl]methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 300.36 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[1-(3-methoxyphenyl)cyclopentyl]methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 167876645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).