1-N-[3-(dimethylamino)propyl]-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide

C22H29N3O3 — CID 109053455

IUPAC1-N-[3-(dimethylamino)propyl]-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide
SMILESCC(C)Oc1ccc(NC(=O)c2cccc(C(=O)NCCCN(C)C)c2)cc1
InChIInChI=1S/C22H29N3O3/c1-16(2)28-20-11-9-19(10-12-20)24-22(27)18-8-5-7-17(15-18)21(26)23-13-6-14-25(3)4/h5,7-12,15-16H,6,13-14H2,1-4H3,(H,23,26)(H,24,27)
InChIKeySOCQVEWORNNBSK-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.41
Rot. Bonds9

About 1-N-[3-(dimethylamino)propyl]-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide

1-N-[3-(dimethylamino)propyl]-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide (PubChem CID 109053455) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-N-[3-(dimethylamino)propyl]-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[3-(dimethylamino)propyl]-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide
PubChem CID109053455
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name1-N-[3-(dimethylamino)propyl]-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide
SMILESCC(C)Oc1ccc(NC(=O)c2cccc(C(=O)NCCCN(C)C)c2)cc1
InChIInChI=1S/C22H29N3O3/c1-16(2)28-20-11-9-19(10-12-20)24-22(27)18-8-5-7-17(15-18)21(26)23-13-6-14-25(3)4/h5,7-12,15-16H,6,13-14H2,1-4H3,(H,23,26)(H,24,27)
InChIKeySOCQVEWORNNBSK-UHFFFAOYSA-N
XLogP3.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-[3-(dimethylamino)propyl]-2-N-(4-propan-2-yloxyphenyl)pyridine-2,4-dicarboxamide
CID 109083962
1-N-[3-(dimethylamino)propyl]-3-N-(4-fluorophenyl)benzene-1,3-dicarboxamide
CID 109053436
1-[3-(dimethylamino)propyl]-3-(4-propan-2-yloxyphenyl)urea
CID 108988372
1-N-[3-(dimethylamino)propyl]-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053461
1-N-[3-(dimethylamino)propyl]-3-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109053413
N-(3-methoxypropyl)-3-[[2-oxo-2-(4-propan-2-yloxyanilino)ethyl]amino]benzamide
CID 54842246
3-N-(4-fluorophenyl)-1-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide
CID 109057469
3-N-(1,3-benzodioxol-5-yl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
CID 109053473
N-[3-(dimethylamino)propyl]-3-methoxybenzamide
CID 3117661
3-N-(3-methylphenyl)-1-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide
CID 109056925
methyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate
CID 109046051
5-N-(4-acetamidophenyl)-3-N-[3-(dimethylamino)propyl]pyridine-3,5-dicarboxamide
CID 109104366

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(dimethylamino)propyl]-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[3-(dimethylamino)propyl]-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide (CID 109053455) is 1-N-[3-(dimethylamino)propyl]-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[3-(dimethylamino)propyl]-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[3-(dimethylamino)propyl]-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide is CC(C)Oc1ccc(NC(=O)c2cccc(C(=O)NCCCN(C)C)c2)cc1.
What is the InChIKey of 1-N-[3-(dimethylamino)propyl]-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide?
The InChIKey is SOCQVEWORNNBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-16(2)28-20-11-9-19(10-12-20)24-22(27)18-8-5-7-17(15-18)21(26)23-13-6-14-25(3)4/h5,7-12,15-16H,6,13-14H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of 1-N-[3-(dimethylamino)propyl]-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide?
1-N-[3-(dimethylamino)propyl]-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide has a molecular weight of 383.49 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(dimethylamino)propyl]-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 109053455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).