(5S)-1-butyl-5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione

C17H30N4O3 — CID 7461850

IUPAC(5S)-1-butyl-5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@H](/C(C)=N/CCCN(CC)CC)C1=O
InChIInChI=1S/C17H30N4O3/c1-5-8-12-21-16(23)14(15(22)19-17(21)24)13(4)18-10-9-11-20(6-2)7-3/h14H,5-12H2,1-4H3,(H,19,22,24)/b18-13+/t14-/m0/s1
InChIKeyJWAUFNCXSSRZTF-RAOBZKRQSA-N
MW338.45 g/mol
LogP1.67
Rot. Bonds10

About (5S)-1-butyl-5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione

(5S)-1-butyl-5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7461850) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (5S)-1-butyl-5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-butyl-5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7461850
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name(5S)-1-butyl-5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@H](/C(C)=N/CCCN(CC)CC)C1=O
InChIInChI=1S/C17H30N4O3/c1-5-8-12-21-16(23)14(15(22)19-17(21)24)13(4)18-10-9-11-20(6-2)7-3/h14H,5-12H2,1-4H3,(H,19,22,24)/b18-13+/t14-/m0/s1
InChIKeyJWAUFNCXSSRZTF-RAOBZKRQSA-N
XLogP1.67
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-Isobutyl-4-methylxanthine
CID 129718356
1-Butyl-5-ethyl-1,3-diazinane-2,4,6-trione
CID 137378153
2-[[(5R)-1-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneazaniumyl]ethyl-diethylazanium
CID 7023460
(5R)-1-butyl-5-[2-(diethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7023461
[(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
CID 7048851
5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7048852
[(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
CID 7048853
5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7048854
5-[3-(Diethylamino)propyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7059759
(5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione
CID 7182793
Diethyl-[2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium
CID 7252758
5-[N-[2-(diethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7252759

Frequently Asked Questions

What is the IUPAC name of (5S)-1-butyl-5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-1-butyl-5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7461850) is (5S)-1-butyl-5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-1-butyl-5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-1-butyl-5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)[C@H](/C(C)=N/CCCN(CC)CC)C1=O.
What is the InChIKey of (5S)-1-butyl-5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is JWAUFNCXSSRZTF-RAOBZKRQSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-5-8-12-21-16(23)14(15(22)19-17(21)24)13(4)18-10-9-11-20(6-2)7-3/h14H,5-12H2,1-4H3,(H,19,22,24)/b18-13+/t14-/m0/s1.
What are the key properties of (5S)-1-butyl-5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
(5S)-1-butyl-5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 338.45 g/mol, XLogP of 1.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-butyl-5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).