1-benzhydryl-3-octadecylurea

C32H50N2O — CID 142646590

IUPAC1-benzhydryl-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33-32(35)34-31(29-24-19-17-20-25-29)30-26-21-18-22-27-30/h17-22,24-27,31H,2-16,23,28H2,1H3,(H2,33,34,35)
InChIKeyCCBGXFCHQLQYCP-UHFFFAOYSA-N
MW478.77 g/mol
LogP9.34
Rot. Bonds20

About 1-benzhydryl-3-octadecylurea

1-benzhydryl-3-octadecylurea (PubChem CID 142646590) has the molecular formula C32H50N2O and a molecular weight of 478.77 g/mol. Its IUPAC name is 1-benzhydryl-3-octadecylurea.

Molecular Properties

Compound Name1-benzhydryl-3-octadecylurea
PubChem CID142646590
Molecular FormulaC32H50N2O
Molecular Weight478.77 g/mol
Exact Mass478.39
IUPAC Name1-benzhydryl-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33-32(35)34-31(29-24-19-17-20-25-29)30-26-21-18-22-27-30/h17-22,24-27,31H,2-16,23,28H2,1H3,(H2,33,34,35)
InChIKeyCCBGXFCHQLQYCP-UHFFFAOYSA-N
XLogP9.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.77
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 59924188
(2R)-2-(pentylcarbamoylamino)-2-phenylacetic acid
CID 61183256
1-[(4-methylphenyl)-phenylmethyl]-3-propylurea
CID 133230842
1-butyl-3-[(S)-phenyl(pyridin-2-yl)methyl]urea
CID 36961565
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107
N,N'-dihexyl-2-phenylpropanediamide
CID 3396321
N-dodecyl-2,2-diphenylacetamide
CID 5143289
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 94740192
3-(benzhydrylcarbamoylamino)propanoic acid
CID 108867375
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
[2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate
CID 18339910

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-octadecylurea?
The IUPAC name of 1-benzhydryl-3-octadecylurea (CID 142646590) is 1-benzhydryl-3-octadecylurea.
What is the SMILES notation for 1-benzhydryl-3-octadecylurea?
The canonical SMILES for 1-benzhydryl-3-octadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-octadecylurea?
The InChIKey is CCBGXFCHQLQYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33-32(35)34-31(29-24-19-17-20-25-29)30-26-21-18-22-27-30/h17-22,24-27,31H,2-16,23,28H2,1H3,(H2,33,34,35).
What are the key properties of 1-benzhydryl-3-octadecylurea?
1-benzhydryl-3-octadecylurea has a molecular weight of 478.77 g/mol, XLogP of 9.34, 20 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-octadecylurea is sourced from PubChem (CID 142646590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).