1-(3,5-ditert-butylphenyl)-3-[4-[(5-hydroxypentylamino)methyl]phenyl]urea

C27H41N3O2 — CID 132515421

IUPAC1-(3,5-ditert-butylphenyl)-3-[4-[(5-hydroxypentylamino)methyl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(CNCCCCCO)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C27H41N3O2/c1-26(2,3)21-16-22(27(4,5)6)18-24(17-21)30-25(32)29-23-12-10-20(11-13-23)19-28-14-8-7-9-15-31/h10-13,16-18,28,31H,7-9,14-15,19H2,1-6H3,(H2,29,30,32)
InChIKeyCTXMMOXJUZLCMN-UHFFFAOYSA-N
MW439.64 g/mol
LogP6.18
Rot. Bonds9

About 1-(3,5-ditert-butylphenyl)-3-[4-[(5-hydroxypentylamino)methyl]phenyl]urea

1-(3,5-ditert-butylphenyl)-3-[4-[(5-hydroxypentylamino)methyl]phenyl]urea (PubChem CID 132515421) has the molecular formula C27H41N3O2 and a molecular weight of 439.64 g/mol. Its IUPAC name is 1-(3,5-ditert-butylphenyl)-3-[4-[(5-hydroxypentylamino)methyl]phenyl]urea.

Molecular Properties

Compound Name1-(3,5-ditert-butylphenyl)-3-[4-[(5-hydroxypentylamino)methyl]phenyl]urea
PubChem CID132515421
Molecular FormulaC27H41N3O2
Molecular Weight439.64 g/mol
Exact Mass439.32
IUPAC Name1-(3,5-ditert-butylphenyl)-3-[4-[(5-hydroxypentylamino)methyl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(CNCCCCCO)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C27H41N3O2/c1-26(2,3)21-16-22(27(4,5)6)18-24(17-21)30-25(32)29-23-12-10-20(11-13-23)19-28-14-8-7-9-15-31/h10-13,16-18,28,31H,7-9,14-15,19H2,1-6H3,(H2,29,30,32)
InChIKeyCTXMMOXJUZLCMN-UHFFFAOYSA-N
XLogP6.18
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-ditert-butylphenyl)-3-[4-(hydroxymethyl)phenyl]urea
CID 102226044
6-[(3,4-dibromophenyl)methylamino]hexan-1-ol
CID 113352570
1-(3,5-ditert-butylphenyl)-3-[[2,3,4,5,6-pentakis[[(3,5-ditert-butylphenyl)carbamoylamino]methyl]phenyl]methyl]urea
CID 132511505
1-(4-tert-butylphenyl)-3-(4-ethylphenyl)urea
CID 58441349
4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol
CID 106841084
4-[(4-tert-butylphenyl)methylamino]butanoic acid
CID 16770044
4-[(4-nonylphenyl)methylamino]butan-1-ol
CID 70951495
5-[4-(benzylamino)butylamino]pentan-1-ol
CID 22006369
3,3-dimethyl-N-[4-(propylaminomethyl)phenyl]butanamide
CID 106910360
N-[4-[(2-aminoethylamino)methyl]phenyl]acetamide
CID 60887172
N'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201880
4-[(5-hydroxypentylamino)methyl]benzonitrile
CID 62228646

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butylphenyl)-3-[4-[(5-hydroxypentylamino)methyl]phenyl]urea?
The IUPAC name of 1-(3,5-ditert-butylphenyl)-3-[4-[(5-hydroxypentylamino)methyl]phenyl]urea (CID 132515421) is 1-(3,5-ditert-butylphenyl)-3-[4-[(5-hydroxypentylamino)methyl]phenyl]urea.
What is the SMILES notation for 1-(3,5-ditert-butylphenyl)-3-[4-[(5-hydroxypentylamino)methyl]phenyl]urea?
The canonical SMILES for 1-(3,5-ditert-butylphenyl)-3-[4-[(5-hydroxypentylamino)methyl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(CNCCCCCO)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butylphenyl)-3-[4-[(5-hydroxypentylamino)methyl]phenyl]urea?
The InChIKey is CTXMMOXJUZLCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O2/c1-26(2,3)21-16-22(27(4,5)6)18-24(17-21)30-25(32)29-23-12-10-20(11-13-23)19-28-14-8-7-9-15-31/h10-13,16-18,28,31H,7-9,14-15,19H2,1-6H3,(H2,29,30,32).
What are the key properties of 1-(3,5-ditert-butylphenyl)-3-[4-[(5-hydroxypentylamino)methyl]phenyl]urea?
1-(3,5-ditert-butylphenyl)-3-[4-[(5-hydroxypentylamino)methyl]phenyl]urea has a molecular weight of 439.64 g/mol, XLogP of 6.18, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butylphenyl)-3-[4-[(5-hydroxypentylamino)methyl]phenyl]urea is sourced from PubChem (CID 132515421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).