1-[1-decyl-4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea

C28H45N5O2 — CID 166712489

IUPAC1-[1-decyl-4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
SMILESCCCCCCCCCCN1C(C)CC(NCCO)NC1NC(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C28H45N5O2/c1-3-4-5-6-7-8-9-12-18-33-22(2)20-26(29-17-19-34)31-27(33)32-28(35)30-25-16-15-23-13-10-11-14-24(23)21-25/h10-11,13-16,21-22,26-27,29,31,34H,3-9,12,17-20H2,1-2H3,(H2,30,32,35)
InChIKeyNEACIYGUHRJBAF-UHFFFAOYSA-N
MW483.70 g/mol
LogP4.98
Rot. Bonds14

About 1-[1-decyl-4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea

1-[1-decyl-4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea (PubChem CID 166712489) has the molecular formula C28H45N5O2 and a molecular weight of 483.70 g/mol. Its IUPAC name is 1-[1-decyl-4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea.

Molecular Properties

Compound Name1-[1-decyl-4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
PubChem CID166712489
Molecular FormulaC28H45N5O2
Molecular Weight483.70 g/mol
Exact Mass483.36
IUPAC Name1-[1-decyl-4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
SMILESCCCCCCCCCCN1C(C)CC(NCCO)NC1NC(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C28H45N5O2/c1-3-4-5-6-7-8-9-12-18-33-22(2)20-26(29-17-19-34)31-27(33)32-28(35)30-25-16-15-23-13-10-11-14-24(23)21-25/h10-11,13-16,21-22,26-27,29,31,34H,3-9,12,17-20H2,1-2H3,(H2,30,32,35)
InChIKeyNEACIYGUHRJBAF-UHFFFAOYSA-N
XLogP4.98
TPSA88.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.70
LogP ≤ 54.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-hexyl-6-methyl-4-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]-3-[7-[[3-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea
CID 142295451
1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297686
1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297433
(3R,4R)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylic acid
CID 67793475
1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297430
2-(hexadecylamino)-N-naphthalen-2-ylacetamide
CID 54808912
1-[1,4-dimethyl-6-[2-(1-methylimidazolidin-2-yl)ethylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 166712525
1-(4-butylphenyl)-3-naphthalen-2-ylurea
CID 17265768
1-(1-methylpiperidin-4-yl)-3-naphthalen-2-ylurea
CID 78832160
tert-butyl (3S,4S)-4-(naphthalen-2-ylcarbamoylamino)-5-oxo-1-pentylpyrrolidine-3-carboxylate
CID 67795325
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-naphthalen-2-ylurea
CID 111631436
1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 134297482

Frequently Asked Questions

What is the IUPAC name of 1-[1-decyl-4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?
The IUPAC name of 1-[1-decyl-4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea (CID 166712489) is 1-[1-decyl-4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea.
What is the SMILES notation for 1-[1-decyl-4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?
The canonical SMILES for 1-[1-decyl-4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea is CCCCCCCCCCN1C(C)CC(NCCO)NC1NC(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of 1-[1-decyl-4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?
The InChIKey is NEACIYGUHRJBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5O2/c1-3-4-5-6-7-8-9-12-18-33-22(2)20-26(29-17-19-34)31-27(33)32-28(35)30-25-16-15-23-13-10-11-14-24(23)21-25/h10-11,13-16,21-22,26-27,29,31,34H,3-9,12,17-20H2,1-2H3,(H2,30,32,35).
What are the key properties of 1-[1-decyl-4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?
1-[1-decyl-4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea has a molecular weight of 483.70 g/mol, XLogP of 4.98, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-decyl-4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea is sourced from PubChem (CID 166712489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).