N-[4-(13,21-dioxo-1,5-diazacyclohenicos-1-yl)butyl]acetamide

C25H47N3O3 — CID 162874542

IUPACN-[4-(13,21-dioxo-1,5-diazacyclohenicos-1-yl)butyl]acetamide
SMILESCC(=O)NCCCCN1CCCNCCCCCCCC(=O)CCCCCCCC1=O
InChIInChI=1S/C25H47N3O3/c1-23(29)27-20-12-13-21-28-22-14-19-26-18-11-7-3-5-9-16-24(30)15-8-4-2-6-10-17-25(28)31/h26H,2-22H2,1H3,(H,27,29)
InChIKeyJLNUPMKXYKJDRQ-UHFFFAOYSA-N
MW437.67 g/mol
LogP4.36
Rot. Bonds5

About N-[4-(13,21-dioxo-1,5-diazacyclohenicos-1-yl)butyl]acetamide

N-[4-(13,21-dioxo-1,5-diazacyclohenicos-1-yl)butyl]acetamide (PubChem CID 162874542) has the molecular formula C25H47N3O3 and a molecular weight of 437.67 g/mol. Its IUPAC name is N-[4-(13,21-dioxo-1,5-diazacyclohenicos-1-yl)butyl]acetamide.

Molecular Properties

Compound NameN-[4-(13,21-dioxo-1,5-diazacyclohenicos-1-yl)butyl]acetamide
PubChem CID162874542
Molecular FormulaC25H47N3O3
Molecular Weight437.67 g/mol
Exact Mass437.36
IUPAC NameN-[4-(13,21-dioxo-1,5-diazacyclohenicos-1-yl)butyl]acetamide
SMILESCC(=O)NCCCCN1CCCNCCCCCCCC(=O)CCCCCCCC1=O
InChIInChI=1S/C25H47N3O3/c1-23(29)27-20-12-13-21-28-22-14-19-26-18-11-7-3-5-9-16-24(30)15-8-4-2-6-10-17-25(28)31/h26H,2-22H2,1H3,(H,27,29)
InChIKeyJLNUPMKXYKJDRQ-UHFFFAOYSA-N
XLogP4.36
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.67
LogP ≤ 54.36
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

N-[3-(2-oxoazepan-1-yl)propyl]piperidine-4-carboxamide
CID 119270399
2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450
3,5-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]adamantane-1-carboxamide
CID 112767661
N-[2-(1,4-diazepan-1-yl)ethyl]acetamide
CID 43162540
1-methoxy-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 78879528
2-(2-oxopiperidin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86984731
(2S)-2-amino-3,3-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide
CID 119671584
2-(2-oxopiperidin-1-yl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119393442
1-(4-hydroxybutyl)azepan-2-one
CID 43509760
N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide
CID 123515256
1-amino-N-[3-(2-oxoazepan-1-yl)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119270408
N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-2-carboxamide
CID 119262246

Frequently Asked Questions

What is the IUPAC name of N-[4-(13,21-dioxo-1,5-diazacyclohenicos-1-yl)butyl]acetamide?
The IUPAC name of N-[4-(13,21-dioxo-1,5-diazacyclohenicos-1-yl)butyl]acetamide (CID 162874542) is N-[4-(13,21-dioxo-1,5-diazacyclohenicos-1-yl)butyl]acetamide.
What is the SMILES notation for N-[4-(13,21-dioxo-1,5-diazacyclohenicos-1-yl)butyl]acetamide?
The canonical SMILES for N-[4-(13,21-dioxo-1,5-diazacyclohenicos-1-yl)butyl]acetamide is CC(=O)NCCCCN1CCCNCCCCCCCC(=O)CCCCCCCC1=O.
What is the InChIKey of N-[4-(13,21-dioxo-1,5-diazacyclohenicos-1-yl)butyl]acetamide?
The InChIKey is JLNUPMKXYKJDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N3O3/c1-23(29)27-20-12-13-21-28-22-14-19-26-18-11-7-3-5-9-16-24(30)15-8-4-2-6-10-17-25(28)31/h26H,2-22H2,1H3,(H,27,29).
What are the key properties of N-[4-(13,21-dioxo-1,5-diazacyclohenicos-1-yl)butyl]acetamide?
N-[4-(13,21-dioxo-1,5-diazacyclohenicos-1-yl)butyl]acetamide has a molecular weight of 437.67 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(13,21-dioxo-1,5-diazacyclohenicos-1-yl)butyl]acetamide is sourced from PubChem (CID 162874542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).