1-[5-[[(1R,2R)-1,3-dihydroxy-1-(4-methylphenyl)propan-2-yl]amino]pentyl]-3-methylurea;propane

C20H37N3O3 — CID 158892759

IUPAC1-[5-[[(1R,2R)-1,3-dihydroxy-1-(4-methylphenyl)propan-2-yl]amino]pentyl]-3-methylurea;propane
SMILESCCC.CNC(=O)NCCCCCN[C@H](CO)[C@H](O)c1ccc(C)cc1
InChIInChI=1S/C17H29N3O3.C3H8/c1-13-6-8-14(9-7-13)16(22)15(12-21)19-10-4-3-5-11-20-17(23)18-2;1-3-2/h6-9,15-16,19,21-22H,3-5,10-12H2,1-2H3,(H2,18,20,23);3H2,1-2H3/t15-,16-;/m1./s1
InChIKeyJELFOLTWOASAPK-QNBGGDODSA-N
MW367.53 g/mol
LogP2.49
Rot. Bonds10

About 1-[5-[[(1R,2R)-1,3-dihydroxy-1-(4-methylphenyl)propan-2-yl]amino]pentyl]-3-methylurea;propane

1-[5-[[(1R,2R)-1,3-dihydroxy-1-(4-methylphenyl)propan-2-yl]amino]pentyl]-3-methylurea;propane (PubChem CID 158892759) has the molecular formula C20H37N3O3 and a molecular weight of 367.53 g/mol. Its IUPAC name is 1-[5-[[(1R,2R)-1,3-dihydroxy-1-(4-methylphenyl)propan-2-yl]amino]pentyl]-3-methylurea;propane.

Molecular Properties

Compound Name1-[5-[[(1R,2R)-1,3-dihydroxy-1-(4-methylphenyl)propan-2-yl]amino]pentyl]-3-methylurea;propane
PubChem CID158892759
Molecular FormulaC20H37N3O3
Molecular Weight367.53 g/mol
Exact Mass367.28
IUPAC Name1-[5-[[(1R,2R)-1,3-dihydroxy-1-(4-methylphenyl)propan-2-yl]amino]pentyl]-3-methylurea;propane
SMILESCCC.CNC(=O)NCCCCCN[C@H](CO)[C@H](O)c1ccc(C)cc1
InChIInChI=1S/C17H29N3O3.C3H8/c1-13-6-8-14(9-7-13)16(22)15(12-21)19-10-4-3-5-11-20-17(23)18-2;1-3-2/h6-9,15-16,19,21-22H,3-5,10-12H2,1-2H3,(H2,18,20,23);3H2,1-2H3/t15-,16-;/m1./s1
InChIKeyJELFOLTWOASAPK-QNBGGDODSA-N
XLogP2.49
TPSA93.62 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[5-[[(1R,2R)-1,3-dihydroxy-1-(4-methylphenyl)propan-2-yl]amino]pentyl]-3-methylurea;propane with MolForge

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Related Compounds

4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid
CID 82312389
4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid
CID 82347436
N-[3-[[1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]propyl]acetamide
CID 82312351
methyl 5-hydroxy-4-(3-hydroxypropylamino)-5-(4-methylphenyl)pentanoate
CID 82347572
(1R,2R)-2-(benzylamino)-1-(4-methylphenyl)propane-1,3-diol
CID 160710690
methyl 4-hydroxy-3-(3-methoxypropylamino)-4-(4-methylphenyl)butanoate
CID 82347489
3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 82347443
1-methyl-3-nonylurea
CID 91937244
1-methyl-3-[2-(4-methylphenyl)ethyl]urea
CID 18334314
1-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-(2-methoxyethyl)urea
CID 90536676
1-ethyl-3-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]urea
CID 90536671
2-(3-acetamidopropylamino)-2-(4-methylphenyl)acetic acid
CID 84751109

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(1R,2R)-1,3-dihydroxy-1-(4-methylphenyl)propan-2-yl]amino]pentyl]-3-methylurea;propane?
The IUPAC name of 1-[5-[[(1R,2R)-1,3-dihydroxy-1-(4-methylphenyl)propan-2-yl]amino]pentyl]-3-methylurea;propane (CID 158892759) is 1-[5-[[(1R,2R)-1,3-dihydroxy-1-(4-methylphenyl)propan-2-yl]amino]pentyl]-3-methylurea;propane.
What is the SMILES notation for 1-[5-[[(1R,2R)-1,3-dihydroxy-1-(4-methylphenyl)propan-2-yl]amino]pentyl]-3-methylurea;propane?
The canonical SMILES for 1-[5-[[(1R,2R)-1,3-dihydroxy-1-(4-methylphenyl)propan-2-yl]amino]pentyl]-3-methylurea;propane is CCC.CNC(=O)NCCCCCN[C@H](CO)[C@H](O)c1ccc(C)cc1.
What is the InChIKey of 1-[5-[[(1R,2R)-1,3-dihydroxy-1-(4-methylphenyl)propan-2-yl]amino]pentyl]-3-methylurea;propane?
The InChIKey is JELFOLTWOASAPK-QNBGGDODSA-N. The full InChI is InChI=1S/C17H29N3O3.C3H8/c1-13-6-8-14(9-7-13)16(22)15(12-21)19-10-4-3-5-11-20-17(23)18-2;1-3-2/h6-9,15-16,19,21-22H,3-5,10-12H2,1-2H3,(H2,18,20,23);3H2,1-2H3/t15-,16-;/m1./s1.
What are the key properties of 1-[5-[[(1R,2R)-1,3-dihydroxy-1-(4-methylphenyl)propan-2-yl]amino]pentyl]-3-methylurea;propane?
1-[5-[[(1R,2R)-1,3-dihydroxy-1-(4-methylphenyl)propan-2-yl]amino]pentyl]-3-methylurea;propane has a molecular weight of 367.53 g/mol, XLogP of 2.49, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(1R,2R)-1,3-dihydroxy-1-(4-methylphenyl)propan-2-yl]amino]pentyl]-3-methylurea;propane is sourced from PubChem (CID 158892759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).