4-[[5-[2-[3-[5-(3-ethylphenoxy)pentoxy]propoxy]ethylamino]-2-formylphenyl]methyl-methylamino]-N-formylpentanamide

C33H49N3O6 — CID 164592602

IUPAC4-[[5-[2-[3-[5-(3-ethylphenoxy)pentoxy]propoxy]ethylamino]-2-formylphenyl]methyl-methylamino]-N-formylpentanamide
SMILESCCc1cccc(OCCCCCOCCCOCCNc2ccc(C=O)c(CN(C)C(C)CCC(=O)NC=O)c2)c1
InChIInChI=1S/C33H49N3O6/c1-4-28-10-8-11-32(22-28)42-20-7-5-6-17-40-18-9-19-41-21-16-34-31-14-13-29(25-37)30(23-31)24-36(3)27(2)12-15-33(39)35-26-38/h8,10-11,13-14,22-23,25-27,34H,4-7,9,12,15-21,24H2,1-3H3,(H,35,38,39)
InChIKeyDMPWTLKZUJIEIA-UHFFFAOYSA-N
MW583.77 g/mol
LogP5.02
Rot. Bonds24

About 4-[[5-[2-[3-[5-(3-ethylphenoxy)pentoxy]propoxy]ethylamino]-2-formylphenyl]methyl-methylamino]-N-formylpentanamide

4-[[5-[2-[3-[5-(3-ethylphenoxy)pentoxy]propoxy]ethylamino]-2-formylphenyl]methyl-methylamino]-N-formylpentanamide (PubChem CID 164592602) has the molecular formula C33H49N3O6 and a molecular weight of 583.77 g/mol. Its IUPAC name is 4-[[5-[2-[3-[5-(3-ethylphenoxy)pentoxy]propoxy]ethylamino]-2-formylphenyl]methyl-methylamino]-N-formylpentanamide.

Molecular Properties

Compound Name4-[[5-[2-[3-[5-(3-ethylphenoxy)pentoxy]propoxy]ethylamino]-2-formylphenyl]methyl-methylamino]-N-formylpentanamide
PubChem CID164592602
Molecular FormulaC33H49N3O6
Molecular Weight583.77 g/mol
Exact Mass583.36
IUPAC Name4-[[5-[2-[3-[5-(3-ethylphenoxy)pentoxy]propoxy]ethylamino]-2-formylphenyl]methyl-methylamino]-N-formylpentanamide
SMILESCCc1cccc(OCCCCCOCCCOCCNc2ccc(C=O)c(CN(C)C(C)CCC(=O)NC=O)c2)c1
InChIInChI=1S/C33H49N3O6/c1-4-28-10-8-11-32(22-28)42-20-7-5-6-17-40-18-9-19-41-21-16-34-31-14-13-29(25-37)30(23-31)24-36(3)27(2)12-15-33(39)35-26-38/h8,10-11,13-14,22-23,25-27,34H,4-7,9,12,15-21,24H2,1-3H3,(H,35,38,39)
InChIKeyDMPWTLKZUJIEIA-UHFFFAOYSA-N
XLogP5.02
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.77
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-(3-ethylphenoxy)-N-hydroxyheptanamide
CID 39364757
N-formyl-4-[[2-formyl-6-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethylamino]propanoylamino]phenyl]methyl-methylamino]pentanamide
CID 166715214
3-(3-ethylphenoxy)-N-methylpropanamide
CID 64763281
3-(3-ethylphenoxy)propanehydrazide
CID 63575003
N-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
CID 2922395
N-(2-butoxyethyl)-3-ethylaniline
CID 61483073
2-(3-ethylphenyl)-N-formylacetamide
CID 130010349
1-(3-ethoxypropoxy)-3-ethylbenzene
CID 65178127
5-(3-ethylphenoxy)-N-propylpentan-1-amine
CID 62449956
N-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]-2-methylpropan-2-amine;oxalic acid
CID 2923948
4-(3-ethylphenoxy)butanamide
CID 82040637
3-(3-ethylphenoxy)-1-phenylpropan-1-one
CID 116692020

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[3-[5-(3-ethylphenoxy)pentoxy]propoxy]ethylamino]-2-formylphenyl]methyl-methylamino]-N-formylpentanamide?
The IUPAC name of 4-[[5-[2-[3-[5-(3-ethylphenoxy)pentoxy]propoxy]ethylamino]-2-formylphenyl]methyl-methylamino]-N-formylpentanamide (CID 164592602) is 4-[[5-[2-[3-[5-(3-ethylphenoxy)pentoxy]propoxy]ethylamino]-2-formylphenyl]methyl-methylamino]-N-formylpentanamide.
What is the SMILES notation for 4-[[5-[2-[3-[5-(3-ethylphenoxy)pentoxy]propoxy]ethylamino]-2-formylphenyl]methyl-methylamino]-N-formylpentanamide?
The canonical SMILES for 4-[[5-[2-[3-[5-(3-ethylphenoxy)pentoxy]propoxy]ethylamino]-2-formylphenyl]methyl-methylamino]-N-formylpentanamide is CCc1cccc(OCCCCCOCCCOCCNc2ccc(C=O)c(CN(C)C(C)CCC(=O)NC=O)c2)c1.
What is the InChIKey of 4-[[5-[2-[3-[5-(3-ethylphenoxy)pentoxy]propoxy]ethylamino]-2-formylphenyl]methyl-methylamino]-N-formylpentanamide?
The InChIKey is DMPWTLKZUJIEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O6/c1-4-28-10-8-11-32(22-28)42-20-7-5-6-17-40-18-9-19-41-21-16-34-31-14-13-29(25-37)30(23-31)24-36(3)27(2)12-15-33(39)35-26-38/h8,10-11,13-14,22-23,25-27,34H,4-7,9,12,15-21,24H2,1-3H3,(H,35,38,39).
What are the key properties of 4-[[5-[2-[3-[5-(3-ethylphenoxy)pentoxy]propoxy]ethylamino]-2-formylphenyl]methyl-methylamino]-N-formylpentanamide?
4-[[5-[2-[3-[5-(3-ethylphenoxy)pentoxy]propoxy]ethylamino]-2-formylphenyl]methyl-methylamino]-N-formylpentanamide has a molecular weight of 583.77 g/mol, XLogP of 5.02, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[3-[5-(3-ethylphenoxy)pentoxy]propoxy]ethylamino]-2-formylphenyl]methyl-methylamino]-N-formylpentanamide is sourced from PubChem (CID 164592602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).