1-N-(3-amino-2,2-dimethylpropyl)-1-N,3-N-dimethyl-3-N-phenylbenzene-1,3-dicarboxamide

C21H27N3O2 — CID 119654649

IUPAC1-N-(3-amino-2,2-dimethylpropyl)-1-N,3-N-dimethyl-3-N-phenylbenzene-1,3-dicarboxamide
SMILESCN(CC(C)(C)CN)C(=O)c1cccc(C(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C21H27N3O2/c1-21(2,14-22)15-23(3)19(25)16-9-8-10-17(13-16)20(26)24(4)18-11-6-5-7-12-18/h5-13H,14-15,22H2,1-4H3
InChIKeyXHSKEYFKVLSHMB-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.02
Rot. Bonds6

About 1-N-(3-amino-2,2-dimethylpropyl)-1-N,3-N-dimethyl-3-N-phenylbenzene-1,3-dicarboxamide

1-N-(3-amino-2,2-dimethylpropyl)-1-N,3-N-dimethyl-3-N-phenylbenzene-1,3-dicarboxamide (PubChem CID 119654649) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-N-(3-amino-2,2-dimethylpropyl)-1-N,3-N-dimethyl-3-N-phenylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-(3-amino-2,2-dimethylpropyl)-1-N,3-N-dimethyl-3-N-phenylbenzene-1,3-dicarboxamide
PubChem CID119654649
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-N-(3-amino-2,2-dimethylpropyl)-1-N,3-N-dimethyl-3-N-phenylbenzene-1,3-dicarboxamide
SMILESCN(CC(C)(C)CN)C(=O)c1cccc(C(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C21H27N3O2/c1-21(2,14-22)15-23(3)19(25)16-9-8-10-17(13-16)20(26)24(4)18-11-6-5-7-12-18/h5-13H,14-15,22H2,1-4H3
InChIKeyXHSKEYFKVLSHMB-UHFFFAOYSA-N
XLogP3.02
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-amino-2,2-dimethylpropyl)-1-N,3-N-dimethyl-3-N-phenylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-(3-amino-2,2-dimethylpropyl)-1-N,3-N-dimethyl-3-N-phenylbenzene-1,3-dicarboxamide (CID 119654649) is 1-N-(3-amino-2,2-dimethylpropyl)-1-N,3-N-dimethyl-3-N-phenylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-(3-amino-2,2-dimethylpropyl)-1-N,3-N-dimethyl-3-N-phenylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-(3-amino-2,2-dimethylpropyl)-1-N,3-N-dimethyl-3-N-phenylbenzene-1,3-dicarboxamide is CN(CC(C)(C)CN)C(=O)c1cccc(C(=O)N(C)c2ccccc2)c1.
What is the InChIKey of 1-N-(3-amino-2,2-dimethylpropyl)-1-N,3-N-dimethyl-3-N-phenylbenzene-1,3-dicarboxamide?
The InChIKey is XHSKEYFKVLSHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-21(2,14-22)15-23(3)19(25)16-9-8-10-17(13-16)20(26)24(4)18-11-6-5-7-12-18/h5-13H,14-15,22H2,1-4H3.
What are the key properties of 1-N-(3-amino-2,2-dimethylpropyl)-1-N,3-N-dimethyl-3-N-phenylbenzene-1,3-dicarboxamide?
1-N-(3-amino-2,2-dimethylpropyl)-1-N,3-N-dimethyl-3-N-phenylbenzene-1,3-dicarboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-amino-2,2-dimethylpropyl)-1-N,3-N-dimethyl-3-N-phenylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 119654649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).