1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea

C28H33N3O2 — CID 67269121

IUPAC1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea
SMILESCCC(=O)CCCCC[C@H](NC(=O)NCc1ccccc1)c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C28H33N3O2/c1-2-25(32)16-10-5-11-17-26(31-28(33)30-21-22-12-6-3-7-13-22)27-20-24(18-19-29-27)23-14-8-4-9-15-23/h3-4,6-9,12-15,18-20,26H,2,5,10-11,16-17,21H2,1H3,(H2,30,31,33)/t26-/m0/s1
InChIKeyAMOFOARLEFPWLZ-SANMLTNESA-N
MW443.59 g/mol
LogP6.22
Rot. Bonds12

About 1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea

1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea (PubChem CID 67269121) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea
PubChem CID67269121
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea
SMILESCCC(=O)CCCCC[C@H](NC(=O)NCc1ccccc1)c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C28H33N3O2/c1-2-25(32)16-10-5-11-17-26(31-28(33)30-21-22-12-6-3-7-13-22)27-20-24(18-19-29-27)23-14-8-4-9-15-23/h3-4,6-9,12-15,18-20,26H,2,5,10-11,16-17,21H2,1H3,(H2,30,31,33)/t26-/m0/s1
InChIKeyAMOFOARLEFPWLZ-SANMLTNESA-N
XLogP6.22
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea;2,2,2-trifluoroacetic acid
CID 171928705
N-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171932109
(2S)-2-acetamido-8-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]decanamide
CID 69319634
2-chloro-N-[7-oxo-1-(5-phenyl-1,3-oxazol-2-yl)nonyl]pyridine-4-carboxamide
CID 118275081
(2S)-N-cyclopentyl-8-oxo-2-[(2-phenylacetyl)amino]decanamide
CID 69321917
(2S)-2-[[2-(dimethylamino)acetyl]amino]-8-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]decanamide
CID 69318203
4-[(2-methyl-4-pyridinyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122016072
[1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl] N-benzylcarbamate
CID 87379192
1-benzyl-3-butan-2-ylurea
CID 10512480
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-[(3-methylphenyl)methyl]urea
CID 111454309
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 42706052
N-[(2S)-1,8-dioxo-1-(quinolin-3-ylmethylamino)decan-2-yl]-1H-imidazole-2-carboxamide
CID 69318526

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea?
The IUPAC name of 1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea (CID 67269121) is 1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea.
What is the SMILES notation for 1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea?
The canonical SMILES for 1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea is CCC(=O)CCCCC[C@H](NC(=O)NCc1ccccc1)c1cc(-c2ccccc2)ccn1.
What is the InChIKey of 1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea?
The InChIKey is AMOFOARLEFPWLZ-SANMLTNESA-N. The full InChI is InChI=1S/C28H33N3O2/c1-2-25(32)16-10-5-11-17-26(31-28(33)30-21-22-12-6-3-7-13-22)27-20-24(18-19-29-27)23-14-8-4-9-15-23/h3-4,6-9,12-15,18-20,26H,2,5,10-11,16-17,21H2,1H3,(H2,30,31,33)/t26-/m0/s1.
What are the key properties of 1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea?
1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea has a molecular weight of 443.59 g/mol, XLogP of 6.22, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]urea is sourced from PubChem (CID 67269121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).