N-[2-[di(propan-2-yl)amino]ethyl]-3,4-dipentoxybenzamide

C25H44N2O3 — CID 44758079

IUPACN-[2-[di(propan-2-yl)amino]ethyl]-3,4-dipentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NCCN(C(C)C)C(C)C)cc1OCCCCC
InChIInChI=1S/C25H44N2O3/c1-7-9-11-17-29-23-14-13-22(19-24(23)30-18-12-10-8-2)25(28)26-15-16-27(20(3)4)21(5)6/h13-14,19-21H,7-12,15-18H2,1-6H3,(H,26,28)
InChIKeyXYCIEUNHTGCSOR-UHFFFAOYSA-N
MW420.64 g/mol
LogP5.67
Rot. Bonds16

About N-[2-[di(propan-2-yl)amino]ethyl]-3,4-dipentoxybenzamide

N-[2-[di(propan-2-yl)amino]ethyl]-3,4-dipentoxybenzamide (PubChem CID 44758079) has the molecular formula C25H44N2O3 and a molecular weight of 420.64 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-3,4-dipentoxybenzamide.

Molecular Properties

Compound NameN-[2-[di(propan-2-yl)amino]ethyl]-3,4-dipentoxybenzamide
PubChem CID44758079
Molecular FormulaC25H44N2O3
Molecular Weight420.64 g/mol
Exact Mass420.34
IUPAC NameN-[2-[di(propan-2-yl)amino]ethyl]-3,4-dipentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NCCN(C(C)C)C(C)C)cc1OCCCCC
InChIInChI=1S/C25H44N2O3/c1-7-9-11-17-29-23-14-13-22(19-24(23)30-18-12-10-8-2)25(28)26-15-16-27(20(3)4)21(5)6/h13-14,19-21H,7-12,15-18H2,1-6H3,(H,26,28)
InChIKeyXYCIEUNHTGCSOR-UHFFFAOYSA-N
XLogP5.67
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dipentoxy-N-propan-2-ylbenzamide
CID 3575779
N-[2-[di(propan-2-yl)amino]ethyl]-4-pentylbenzamide
CID 70023627
3-amino-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide
CID 93216779
2-dodecoxy-1-N,4-N-dioctylbenzene-1,4-dicarboxamide
CID 101292977
2-heptadecoxy-1-N,4-N-di(pentacosyl)benzene-1,4-dicarboxamide
CID 101293119
2-hexoxy-1-N,4-N-di(tetradecyl)benzene-1,4-dicarboxamide
CID 101292833
2-decoxy-1-N,4-N-dioctadecylbenzene-1,4-dicarboxamide
CID 101292937
1-N,4-N-di(octacosyl)-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293047
1-N,4-N-di(henicosyl)-2-hexoxybenzene-1,4-dicarboxamide
CID 101292840
2-heptadecoxy-1-N,4-N-di(octacosyl)benzene-1,4-dicarboxamide
CID 101293122
1-N,4-N-didodecyl-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293031
1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293037

Frequently Asked Questions

What is the IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-3,4-dipentoxybenzamide?
The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-3,4-dipentoxybenzamide (CID 44758079) is N-[2-[di(propan-2-yl)amino]ethyl]-3,4-dipentoxybenzamide.
What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-3,4-dipentoxybenzamide?
The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-3,4-dipentoxybenzamide is CCCCCOc1ccc(C(=O)NCCN(C(C)C)C(C)C)cc1OCCCCC.
What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-3,4-dipentoxybenzamide?
The InChIKey is XYCIEUNHTGCSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O3/c1-7-9-11-17-29-23-14-13-22(19-24(23)30-18-12-10-8-2)25(28)26-15-16-27(20(3)4)21(5)6/h13-14,19-21H,7-12,15-18H2,1-6H3,(H,26,28).
What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-3,4-dipentoxybenzamide?
N-[2-[di(propan-2-yl)amino]ethyl]-3,4-dipentoxybenzamide has a molecular weight of 420.64 g/mol, XLogP of 5.67, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[di(propan-2-yl)amino]ethyl]-3,4-dipentoxybenzamide is sourced from PubChem (CID 44758079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).