2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-N,N'-bis(3-propan-2-yloxypropyl)butanediamide

C25H42N2O7 — CID 3243428

IUPAC2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-N,N'-bis(3-propan-2-yloxypropyl)butanediamide
SMILESCOc1ccc(C(O)C(CC(=O)NCCCOC(C)C)C(=O)NCCCOC(C)C)cc1OC
InChIInChI=1S/C25H42N2O7/c1-17(2)33-13-7-11-26-23(28)16-20(25(30)27-12-8-14-34-18(3)4)24(29)19-9-10-21(31-5)22(15-19)32-6/h9-10,15,17-18,20,24,29H,7-8,11-14,16H2,1-6H3,(H,26,28)(H,27,30)
InChIKeyKBGCYRBGCUIPCS-UHFFFAOYSA-N
MW482.62 g/mol
LogP2.61
Rot. Bonds17

About 2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-N,N'-bis(3-propan-2-yloxypropyl)butanediamide

2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-N,N'-bis(3-propan-2-yloxypropyl)butanediamide (PubChem CID 3243428) has the molecular formula C25H42N2O7 and a molecular weight of 482.62 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-N,N'-bis(3-propan-2-yloxypropyl)butanediamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-N,N'-bis(3-propan-2-yloxypropyl)butanediamide
PubChem CID3243428
Molecular FormulaC25H42N2O7
Molecular Weight482.62 g/mol
Exact Mass482.30
IUPAC Name2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-N,N'-bis(3-propan-2-yloxypropyl)butanediamide
SMILESCOc1ccc(C(O)C(CC(=O)NCCCOC(C)C)C(=O)NCCCOC(C)C)cc1OC
InChIInChI=1S/C25H42N2O7/c1-17(2)33-13-7-11-26-23(28)16-20(25(30)27-12-8-14-34-18(3)4)24(29)19-9-10-21(31-5)22(15-19)32-6/h9-10,15,17-18,20,24,29H,7-8,11-14,16H2,1-6H3,(H,26,28)(H,27,30)
InChIKeyKBGCYRBGCUIPCS-UHFFFAOYSA-N
XLogP2.61
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-N,N'-bis(3-propan-2-yloxypropyl)butanediamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-N,N'-bis(3-propan-2-yloxypropyl)butanediamide (CID 3243428) is 2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-N,N'-bis(3-propan-2-yloxypropyl)butanediamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-N,N'-bis(3-propan-2-yloxypropyl)butanediamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-N,N'-bis(3-propan-2-yloxypropyl)butanediamide is COc1ccc(C(O)C(CC(=O)NCCCOC(C)C)C(=O)NCCCOC(C)C)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-N,N'-bis(3-propan-2-yloxypropyl)butanediamide?
The InChIKey is KBGCYRBGCUIPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O7/c1-17(2)33-13-7-11-26-23(28)16-20(25(30)27-12-8-14-34-18(3)4)24(29)19-9-10-21(31-5)22(15-19)32-6/h9-10,15,17-18,20,24,29H,7-8,11-14,16H2,1-6H3,(H,26,28)(H,27,30).
What are the key properties of 2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-N,N'-bis(3-propan-2-yloxypropyl)butanediamide?
2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-N,N'-bis(3-propan-2-yloxypropyl)butanediamide has a molecular weight of 482.62 g/mol, XLogP of 2.61, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)-hydroxymethyl]-N,N'-bis(3-propan-2-yloxypropyl)butanediamide is sourced from PubChem (CID 3243428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).