N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

C18H29N5O4 — CID 37346021

IUPACN-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCCCCOCCCNC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H29N5O4/c1-4-5-11-27-12-7-9-19-14(24)8-6-10-23-13-20-16-15(23)17(25)22(3)18(26)21(16)2/h13H,4-12H2,1-3H3,(H,19,24)
InChIKeyCMNCOILZNNBSOH-UHFFFAOYSA-N
MW379.46 g/mol
LogP0.54
Rot. Bonds11

About N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide

N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (PubChem CID 37346021) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.

Molecular Properties

Compound NameN-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
PubChem CID37346021
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC NameN-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
SMILESCCCCOCCCNC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H29N5O4/c1-4-5-11-27-12-7-9-19-14(24)8-6-10-23-13-20-16-15(23)17(25)22(3)18(26)21(16)2/h13H,4-12H2,1-3H3,(H,19,24)
InChIKeyCMNCOILZNNBSOH-UHFFFAOYSA-N
XLogP0.54
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 54479343
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55978201
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]butanamide
CID 39600457
methyl 6-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]hexanoate
CID 3771583
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide
CID 51190399
N-[3-(diethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3126535
N-[(2,5-dimethoxyphenyl)methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 33103949
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(thiophen-3-ylmethyl)butanamide
CID 55688518
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethoxyphenyl)butanamide
CID 40511732
N-[2-(benzylsulfamoyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55726478
N-[3-(diethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;hydrochloride
CID 24844053

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The IUPAC name of N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide (CID 37346021) is N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide.
What is the SMILES notation for N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The canonical SMILES for N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is CCCCOCCCNC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
The InChIKey is CMNCOILZNNBSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O4/c1-4-5-11-27-12-7-9-19-14(24)8-6-10-23-13-20-16-15(23)17(25)22(3)18(26)21(16)2/h13H,4-12H2,1-3H3,(H,19,24).
What are the key properties of N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide?
N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide has a molecular weight of 379.46 g/mol, XLogP of 0.54, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide is sourced from PubChem (CID 37346021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).