N-butyl-2-propan-2-yl-1,3-diazinane-1-carboxamide

C12H25N3O — CID 102437932

IUPACN-butyl-2-propan-2-yl-1,3-diazinane-1-carboxamide
SMILESCCCCNC(=O)N1CCCNC1C(C)C
InChIInChI=1S/C12H25N3O/c1-4-5-7-14-12(16)15-9-6-8-13-11(15)10(2)3/h10-11,13H,4-9H2,1-3H3,(H,14,16)
InChIKeyOYHHFRLSNTUQLE-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.77
Rot. Bonds4

About N-butyl-2-propan-2-yl-1,3-diazinane-1-carboxamide

N-butyl-2-propan-2-yl-1,3-diazinane-1-carboxamide (PubChem CID 102437932) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is N-butyl-2-propan-2-yl-1,3-diazinane-1-carboxamide.

Molecular Properties

Compound NameN-butyl-2-propan-2-yl-1,3-diazinane-1-carboxamide
PubChem CID102437932
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC NameN-butyl-2-propan-2-yl-1,3-diazinane-1-carboxamide
SMILESCCCCNC(=O)N1CCCNC1C(C)C
InChIInChI=1S/C12H25N3O/c1-4-5-7-14-12(16)15-9-6-8-13-11(15)10(2)3/h10-11,13H,4-9H2,1-3H3,(H,14,16)
InChIKeyOYHHFRLSNTUQLE-UHFFFAOYSA-N
XLogP1.77
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,6-Dimethyl-2-oxohexahydropyrimidin-4-yl)-1,1-dimethylurea
CID 535921
1-Ethyl-1,3-diazinan-2-one
CID 21479220
3-Methyl-1-(1-methylpiperidin-4-yl)urea
CID 59833286
n-Butylpiperidine-1-carboxamide
CID 256864
4-methyl-N-propylpiperazine-1-carboxamide
CID 6461326
1-(1-Ethylpiperidin-4-yl)-3-propylurea
CID 6468806
3,3-Dimethyl-1-(piperidin-4-yl)urea
CID 18677692
4-amino-N-tert-butylpiperidine-1-carboxamide
CID 28785595
3,3-Dimethyl-1-((1-methylpiperidin-4-yl)methyl)urea
CID 112688391
3,3-Dimethyl-1-[(1-methylpiperidin-3-yl)methyl]urea
CID 112690170
1,3-Dimethyl-1-[(1-methylpiperidin-3-yl)methyl]urea
CID 115169305
N-butyl-4-methylpiperidine-1-carboxamide
CID 6467412

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-propan-2-yl-1,3-diazinane-1-carboxamide?
The IUPAC name of N-butyl-2-propan-2-yl-1,3-diazinane-1-carboxamide (CID 102437932) is N-butyl-2-propan-2-yl-1,3-diazinane-1-carboxamide.
What is the SMILES notation for N-butyl-2-propan-2-yl-1,3-diazinane-1-carboxamide?
The canonical SMILES for N-butyl-2-propan-2-yl-1,3-diazinane-1-carboxamide is CCCCNC(=O)N1CCCNC1C(C)C.
What is the InChIKey of N-butyl-2-propan-2-yl-1,3-diazinane-1-carboxamide?
The InChIKey is OYHHFRLSNTUQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-4-5-7-14-12(16)15-9-6-8-13-11(15)10(2)3/h10-11,13H,4-9H2,1-3H3,(H,14,16).
What are the key properties of N-butyl-2-propan-2-yl-1,3-diazinane-1-carboxamide?
N-butyl-2-propan-2-yl-1,3-diazinane-1-carboxamide has a molecular weight of 227.35 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-propan-2-yl-1,3-diazinane-1-carboxamide is sourced from PubChem (CID 102437932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).