1-(4-aminobutyl)-3-[1-(3-benzylpiperidin-1-yl)-3-naphthalen-2-yl-1-oxopropan-2-yl]urea

C30H38N4O2 — CID 143866803

IUPAC1-(4-aminobutyl)-3-[1-(3-benzylpiperidin-1-yl)-3-naphthalen-2-yl-1-oxopropan-2-yl]urea
SMILESNCCCCNC(=O)NC(Cc1ccc2ccccc2c1)C(=O)N1CCCC(Cc2ccccc2)C1
InChIInChI=1S/C30H38N4O2/c31-16-6-7-17-32-30(36)33-28(21-24-14-15-26-12-4-5-13-27(26)20-24)29(35)34-18-8-11-25(22-34)19-23-9-2-1-3-10-23/h1-5,9-10,12-15,20,25,28H,6-8,11,16-19,21-22,31H2,(H2,32,33,36)
InChIKeyMBEWZCGQXGACSY-UHFFFAOYSA-N
MW486.66 g/mol
LogP4.27
Rot. Bonds10

About 1-(4-aminobutyl)-3-[1-(3-benzylpiperidin-1-yl)-3-naphthalen-2-yl-1-oxopropan-2-yl]urea

1-(4-aminobutyl)-3-[1-(3-benzylpiperidin-1-yl)-3-naphthalen-2-yl-1-oxopropan-2-yl]urea (PubChem CID 143866803) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 1-(4-aminobutyl)-3-[1-(3-benzylpiperidin-1-yl)-3-naphthalen-2-yl-1-oxopropan-2-yl]urea.

Molecular Properties

Compound Name1-(4-aminobutyl)-3-[1-(3-benzylpiperidin-1-yl)-3-naphthalen-2-yl-1-oxopropan-2-yl]urea
PubChem CID143866803
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC Name1-(4-aminobutyl)-3-[1-(3-benzylpiperidin-1-yl)-3-naphthalen-2-yl-1-oxopropan-2-yl]urea
SMILESNCCCCNC(=O)NC(Cc1ccc2ccccc2c1)C(=O)N1CCCC(Cc2ccccc2)C1
InChIInChI=1S/C30H38N4O2/c31-16-6-7-17-32-30(36)33-28(21-24-14-15-26-12-4-5-13-27(26)20-24)29(35)34-18-8-11-25(22-34)19-23-9-2-1-3-10-23/h1-5,9-10,12-15,20,25,28H,6-8,11,16-19,21-22,31H2,(H2,32,33,36)
InChIKeyMBEWZCGQXGACSY-UHFFFAOYSA-N
XLogP4.27
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-3-[1-(3-benzylpiperidin-1-yl)-3-naphthalen-2-yl-1-oxopropan-2-yl]urea?
The IUPAC name of 1-(4-aminobutyl)-3-[1-(3-benzylpiperidin-1-yl)-3-naphthalen-2-yl-1-oxopropan-2-yl]urea (CID 143866803) is 1-(4-aminobutyl)-3-[1-(3-benzylpiperidin-1-yl)-3-naphthalen-2-yl-1-oxopropan-2-yl]urea.
What is the SMILES notation for 1-(4-aminobutyl)-3-[1-(3-benzylpiperidin-1-yl)-3-naphthalen-2-yl-1-oxopropan-2-yl]urea?
The canonical SMILES for 1-(4-aminobutyl)-3-[1-(3-benzylpiperidin-1-yl)-3-naphthalen-2-yl-1-oxopropan-2-yl]urea is NCCCCNC(=O)NC(Cc1ccc2ccccc2c1)C(=O)N1CCCC(Cc2ccccc2)C1.
What is the InChIKey of 1-(4-aminobutyl)-3-[1-(3-benzylpiperidin-1-yl)-3-naphthalen-2-yl-1-oxopropan-2-yl]urea?
The InChIKey is MBEWZCGQXGACSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2/c31-16-6-7-17-32-30(36)33-28(21-24-14-15-26-12-4-5-13-27(26)20-24)29(35)34-18-8-11-25(22-34)19-23-9-2-1-3-10-23/h1-5,9-10,12-15,20,25,28H,6-8,11,16-19,21-22,31H2,(H2,32,33,36).
What are the key properties of 1-(4-aminobutyl)-3-[1-(3-benzylpiperidin-1-yl)-3-naphthalen-2-yl-1-oxopropan-2-yl]urea?
1-(4-aminobutyl)-3-[1-(3-benzylpiperidin-1-yl)-3-naphthalen-2-yl-1-oxopropan-2-yl]urea has a molecular weight of 486.66 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-3-[1-(3-benzylpiperidin-1-yl)-3-naphthalen-2-yl-1-oxopropan-2-yl]urea is sourced from PubChem (CID 143866803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).