1-N-[4-(diethylamino)-2-methylphenyl]-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide

C21H31N3O3 — CID 109133622

IUPAC1-N-[4-(diethylamino)-2-methylphenyl]-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2CC2C(=O)NCC2CCCO2)c(C)c1
InChIInChI=1S/C21H31N3O3/c1-4-24(5-2)15-8-9-19(14(3)11-15)23-21(26)18-12-17(18)20(25)22-13-16-7-6-10-27-16/h8-9,11,16-18H,4-7,10,12-13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyCBWFFAGMPUQHMH-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.71
Rot. Bonds8

About 1-N-[4-(diethylamino)-2-methylphenyl]-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide

1-N-[4-(diethylamino)-2-methylphenyl]-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide (PubChem CID 109133622) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-N-[4-(diethylamino)-2-methylphenyl]-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-(diethylamino)-2-methylphenyl]-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide
PubChem CID109133622
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-N-[4-(diethylamino)-2-methylphenyl]-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2CC2C(=O)NCC2CCCO2)c(C)c1
InChIInChI=1S/C21H31N3O3/c1-4-24(5-2)15-8-9-19(14(3)11-15)23-21(26)18-12-17(18)20(25)22-13-16-7-6-10-27-16/h8-9,11,16-18H,4-7,10,12-13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyCBWFFAGMPUQHMH-UHFFFAOYSA-N
XLogP2.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-N-[4-(diethylamino)-2-methylphenyl]-1-N-(5-methyl-1,2-oxazol-3-yl)cyclopropane-1,2-dicarboxamide
CID 109144211
2-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-(diethylamino)-2-methylphenyl]acetamide
CID 113160372
1-N-[4-(diethylamino)-2-methylphenyl]-2-N-(3-methoxypropyl)cyclopropane-1,2-dicarboxamide
CID 109133257
1-N-(3-methylphenyl)-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109133527
N-[4-(diethylamino)-2-methylphenyl]-6-methyl-2-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109324675
1-N-ethyl-2-N-(oxolan-2-ylmethyl)-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109133540
1-N-[4-(diethylamino)-2-methylphenyl]-2-N-(4-methoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109143459
1-N-(3,4-difluorophenyl)-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109133630
methyl 2-[[2-(oxolan-2-ylmethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109133582
1-N-(4-acetylphenyl)-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109133579
1-(2,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 6467733
1-N-(2,6-dichlorophenyl)-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109133618

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(diethylamino)-2-methylphenyl]-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide?
The IUPAC name of 1-N-[4-(diethylamino)-2-methylphenyl]-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide (CID 109133622) is 1-N-[4-(diethylamino)-2-methylphenyl]-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[4-(diethylamino)-2-methylphenyl]-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide?
The canonical SMILES for 1-N-[4-(diethylamino)-2-methylphenyl]-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide is CCN(CC)c1ccc(NC(=O)C2CC2C(=O)NCC2CCCO2)c(C)c1.
What is the InChIKey of 1-N-[4-(diethylamino)-2-methylphenyl]-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide?
The InChIKey is CBWFFAGMPUQHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-4-24(5-2)15-8-9-19(14(3)11-15)23-21(26)18-12-17(18)20(25)22-13-16-7-6-10-27-16/h8-9,11,16-18H,4-7,10,12-13H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of 1-N-[4-(diethylamino)-2-methylphenyl]-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide?
1-N-[4-(diethylamino)-2-methylphenyl]-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide has a molecular weight of 373.50 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(diethylamino)-2-methylphenyl]-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 109133622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).