N'-phenylmethoxy-N-[5-(phenylmethoxyamino)pentyl]-N'-(5-phenylmethoxypentyl)butanediamide

C35H47N3O5 — CID 10627230

IUPACN'-phenylmethoxy-N-[5-(phenylmethoxyamino)pentyl]-N'-(5-phenylmethoxypentyl)butanediamide
SMILESO=C(CCC(=O)N(CCCCCOCc1ccccc1)OCc1ccccc1)NCCCCCNOCc1ccccc1
InChIInChI=1S/C35H47N3O5/c39-34(36-24-12-4-13-25-37-42-29-32-18-8-2-9-19-32)22-23-35(40)38(43-30-33-20-10-3-11-21-33)26-14-5-15-27-41-28-31-16-6-1-7-17-31/h1-3,6-11,16-21,37H,4-5,12-15,22-30H2,(H,36,39)
InChIKeyPQCFDXMDJIUNEI-UHFFFAOYSA-N
MW589.78 g/mol
LogP6.12
Rot. Bonds23

About N'-phenylmethoxy-N-[5-(phenylmethoxyamino)pentyl]-N'-(5-phenylmethoxypentyl)butanediamide

N'-phenylmethoxy-N-[5-(phenylmethoxyamino)pentyl]-N'-(5-phenylmethoxypentyl)butanediamide (PubChem CID 10627230) has the molecular formula C35H47N3O5 and a molecular weight of 589.78 g/mol. Its IUPAC name is N'-phenylmethoxy-N-[5-(phenylmethoxyamino)pentyl]-N'-(5-phenylmethoxypentyl)butanediamide.

Molecular Properties

Compound NameN'-phenylmethoxy-N-[5-(phenylmethoxyamino)pentyl]-N'-(5-phenylmethoxypentyl)butanediamide
PubChem CID10627230
Molecular FormulaC35H47N3O5
Molecular Weight589.78 g/mol
Exact Mass589.35
IUPAC NameN'-phenylmethoxy-N-[5-(phenylmethoxyamino)pentyl]-N'-(5-phenylmethoxypentyl)butanediamide
SMILESO=C(CCC(=O)N(CCCCCOCc1ccccc1)OCc1ccccc1)NCCCCCNOCc1ccccc1
InChIInChI=1S/C35H47N3O5/c39-34(36-24-12-4-13-25-37-42-29-32-18-8-2-9-19-32)22-23-35(40)38(43-30-33-20-10-3-11-21-33)26-14-5-15-27-41-28-31-16-6-1-7-17-31/h1-3,6-11,16-21,37H,4-5,12-15,22-30H2,(H,36,39)
InChIKeyPQCFDXMDJIUNEI-UHFFFAOYSA-N
XLogP6.12
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-[5-[[4-oxo-4-[phenylmethoxy(5-phenylmethoxypentyl)amino]butanoyl]amino]pentyl-phenylmethoxyamino]butanoic acid
CID 10532656
benzyl N-[5-[[4-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-phenylmethoxyamino]pentyl]carbamate
CID 118391839
4-amino-N-(4-phenylmethoxybutyl)pentanamide;hydrochloride
CID 120561833
5-(3-phenylmethoxypropanoylamino)pentanoic acid
CID 119234260
2-(4-aminophenyl)-N-(4-phenylmethoxybutyl)acetamide
CID 119763496
N-[3-(diethylamino)-3-oxopropyl]-4-phenylmethoxybutanamide
CID 49381134
3-[11-(dimethylamino)undecanoyl-phenylmethoxyamino]propanoic acid
CID 151814442
ethyl 6-(phenylmethoxyamino)hexanoate
CID 64974453
N-(2-phenylmethoxyethyl)octadecanamide
CID 3875168
N-benzyl-4-phenylmethoxybutanamide
CID 15396752
3-(3-phenylmethoxypropanoylamino)propanoic acid
CID 75417899
4-(phenylmethoxyamino)butanoic acid;hydrochloride
CID 139029466

Frequently Asked Questions

What is the IUPAC name of N'-phenylmethoxy-N-[5-(phenylmethoxyamino)pentyl]-N'-(5-phenylmethoxypentyl)butanediamide?
The IUPAC name of N'-phenylmethoxy-N-[5-(phenylmethoxyamino)pentyl]-N'-(5-phenylmethoxypentyl)butanediamide (CID 10627230) is N'-phenylmethoxy-N-[5-(phenylmethoxyamino)pentyl]-N'-(5-phenylmethoxypentyl)butanediamide.
What is the SMILES notation for N'-phenylmethoxy-N-[5-(phenylmethoxyamino)pentyl]-N'-(5-phenylmethoxypentyl)butanediamide?
The canonical SMILES for N'-phenylmethoxy-N-[5-(phenylmethoxyamino)pentyl]-N'-(5-phenylmethoxypentyl)butanediamide is O=C(CCC(=O)N(CCCCCOCc1ccccc1)OCc1ccccc1)NCCCCCNOCc1ccccc1.
What is the InChIKey of N'-phenylmethoxy-N-[5-(phenylmethoxyamino)pentyl]-N'-(5-phenylmethoxypentyl)butanediamide?
The InChIKey is PQCFDXMDJIUNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O5/c39-34(36-24-12-4-13-25-37-42-29-32-18-8-2-9-19-32)22-23-35(40)38(43-30-33-20-10-3-11-21-33)26-14-5-15-27-41-28-31-16-6-1-7-17-31/h1-3,6-11,16-21,37H,4-5,12-15,22-30H2,(H,36,39).
What are the key properties of N'-phenylmethoxy-N-[5-(phenylmethoxyamino)pentyl]-N'-(5-phenylmethoxypentyl)butanediamide?
N'-phenylmethoxy-N-[5-(phenylmethoxyamino)pentyl]-N'-(5-phenylmethoxypentyl)butanediamide has a molecular weight of 589.78 g/mol, XLogP of 6.12, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-phenylmethoxy-N-[5-(phenylmethoxyamino)pentyl]-N'-(5-phenylmethoxypentyl)butanediamide is sourced from PubChem (CID 10627230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).