1-N'-(3,4-dimethoxyphenyl)-1-N'-[2-[3-(dimethylamino)phenoxy]phenyl]cyclopropane-1,1-dicarboxamide

C27H29N3O5 — CID 176908879

IUPAC1-N'-(3,4-dimethoxyphenyl)-1-N'-[2-[3-(dimethylamino)phenoxy]phenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1ccc(N(C(=O)C2(C(N)=O)CC2)c2ccccc2Oc2cccc(N(C)C)c2)cc1OC
InChIInChI=1S/C27H29N3O5/c1-29(2)18-8-7-9-20(16-18)35-22-11-6-5-10-21(22)30(26(32)27(14-15-27)25(28)31)19-12-13-23(33-3)24(17-19)34-4/h5-13,16-17H,14-15H2,1-4H3,(H2,28,31)
InChIKeyIKQKMKAEHNTZFH-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.49
Rot. Bonds9

About 1-N'-(3,4-dimethoxyphenyl)-1-N'-[2-[3-(dimethylamino)phenoxy]phenyl]cyclopropane-1,1-dicarboxamide

1-N'-(3,4-dimethoxyphenyl)-1-N'-[2-[3-(dimethylamino)phenoxy]phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 176908879) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-N'-(3,4-dimethoxyphenyl)-1-N'-[2-[3-(dimethylamino)phenoxy]phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(3,4-dimethoxyphenyl)-1-N'-[2-[3-(dimethylamino)phenoxy]phenyl]cyclopropane-1,1-dicarboxamide
PubChem CID176908879
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name1-N'-(3,4-dimethoxyphenyl)-1-N'-[2-[3-(dimethylamino)phenoxy]phenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1ccc(N(C(=O)C2(C(N)=O)CC2)c2ccccc2Oc2cccc(N(C)C)c2)cc1OC
InChIInChI=1S/C27H29N3O5/c1-29(2)18-8-7-9-20(16-18)35-22-11-6-5-10-21(22)30(26(32)27(14-15-27)25(28)31)19-12-13-23(33-3)24(17-19)34-4/h5-13,16-17H,14-15H2,1-4H3,(H2,28,31)
InChIKeyIKQKMKAEHNTZFH-UHFFFAOYSA-N
XLogP4.49
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-(3,4-dimethoxyphenyl)-1-N'-[2-[3-(dimethylamino)phenoxy]phenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(3,4-dimethoxyphenyl)-1-N'-[2-[3-(dimethylamino)phenoxy]phenyl]cyclopropane-1,1-dicarboxamide (CID 176908879) is 1-N'-(3,4-dimethoxyphenyl)-1-N'-[2-[3-(dimethylamino)phenoxy]phenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(3,4-dimethoxyphenyl)-1-N'-[2-[3-(dimethylamino)phenoxy]phenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(3,4-dimethoxyphenyl)-1-N'-[2-[3-(dimethylamino)phenoxy]phenyl]cyclopropane-1,1-dicarboxamide is COc1ccc(N(C(=O)C2(C(N)=O)CC2)c2ccccc2Oc2cccc(N(C)C)c2)cc1OC.
What is the InChIKey of 1-N'-(3,4-dimethoxyphenyl)-1-N'-[2-[3-(dimethylamino)phenoxy]phenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is IKQKMKAEHNTZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-29(2)18-8-7-9-20(16-18)35-22-11-6-5-10-21(22)30(26(32)27(14-15-27)25(28)31)19-12-13-23(33-3)24(17-19)34-4/h5-13,16-17H,14-15H2,1-4H3,(H2,28,31).
What are the key properties of 1-N'-(3,4-dimethoxyphenyl)-1-N'-[2-[3-(dimethylamino)phenoxy]phenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(3,4-dimethoxyphenyl)-1-N'-[2-[3-(dimethylamino)phenoxy]phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 475.55 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(3,4-dimethoxyphenyl)-1-N'-[2-[3-(dimethylamino)phenoxy]phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 176908879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).