1-[2-hydroxy-5-[1-(2-phenylethylamino)pentyl]phenyl]-3-methylurea

C21H29N3O2 — CID 70411591

IUPAC1-[2-hydroxy-5-[1-(2-phenylethylamino)pentyl]phenyl]-3-methylurea
SMILESCCCCC(NCCc1ccccc1)c1ccc(O)c(NC(=O)NC)c1
InChIInChI=1S/C21H29N3O2/c1-3-4-10-18(23-14-13-16-8-6-5-7-9-16)17-11-12-20(25)19(15-17)24-21(26)22-2/h5-9,11-12,15,18,23,25H,3-4,10,13-14H2,1-2H3,(H2,22,24,26)
InChIKeyYBRWHZFOWNVFEB-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.21
Rot. Bonds9

About 1-[2-hydroxy-5-[1-(2-phenylethylamino)pentyl]phenyl]-3-methylurea

1-[2-hydroxy-5-[1-(2-phenylethylamino)pentyl]phenyl]-3-methylurea (PubChem CID 70411591) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[2-hydroxy-5-[1-(2-phenylethylamino)pentyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-hydroxy-5-[1-(2-phenylethylamino)pentyl]phenyl]-3-methylurea
PubChem CID70411591
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-[2-hydroxy-5-[1-(2-phenylethylamino)pentyl]phenyl]-3-methylurea
SMILESCCCCC(NCCc1ccccc1)c1ccc(O)c(NC(=O)NC)c1
InChIInChI=1S/C21H29N3O2/c1-3-4-10-18(23-14-13-16-8-6-5-7-9-16)17-11-12-20(25)19(15-17)24-21(26)22-2/h5-9,11-12,15,18,23,25H,3-4,10,13-14H2,1-2H3,(H2,22,24,26)
InChIKeyYBRWHZFOWNVFEB-UHFFFAOYSA-N
XLogP4.21
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[1-(2-phenylethylamino)pentyl]-2-phenylmethoxyphenyl]acetamide
CID 70412672
1-ethyl-3-[3-[1-(2-phenylethylamino)pentyl]phenyl]urea
CID 70411925
5-[1-(2-phenylethylamino)pentyl]-2-phenylmethoxyaniline
CID 70412352
1-phenyl-3-[1-(2-phenylethylamino)pentyl]urea
CID 88645096
N-[3-[1-[2-(4-phenylmethoxyphenyl)ethylamino]hexyl]phenyl]acetamide
CID 70412384
methyl 2-(2-phenylethylamino)hexanoate
CID 103868302
N-(2-phenylethyl)octan-4-amine
CID 11128217
2-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)butanamide
CID 139641554
4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline
CID 70411446
1-[3-(aminomethyl)phenyl]-3-phenyl-N-(2-phenylethyl)propan-1-amine
CID 137483284
N-(1-phenylpentyl)heptan-1-amine
CID 10084030
butylbenzene;carbonic acid
CID 158278492

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-5-[1-(2-phenylethylamino)pentyl]phenyl]-3-methylurea?
The IUPAC name of 1-[2-hydroxy-5-[1-(2-phenylethylamino)pentyl]phenyl]-3-methylurea (CID 70411591) is 1-[2-hydroxy-5-[1-(2-phenylethylamino)pentyl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[2-hydroxy-5-[1-(2-phenylethylamino)pentyl]phenyl]-3-methylurea?
The canonical SMILES for 1-[2-hydroxy-5-[1-(2-phenylethylamino)pentyl]phenyl]-3-methylurea is CCCCC(NCCc1ccccc1)c1ccc(O)c(NC(=O)NC)c1.
What is the InChIKey of 1-[2-hydroxy-5-[1-(2-phenylethylamino)pentyl]phenyl]-3-methylurea?
The InChIKey is YBRWHZFOWNVFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-3-4-10-18(23-14-13-16-8-6-5-7-9-16)17-11-12-20(25)19(15-17)24-21(26)22-2/h5-9,11-12,15,18,23,25H,3-4,10,13-14H2,1-2H3,(H2,22,24,26).
What are the key properties of 1-[2-hydroxy-5-[1-(2-phenylethylamino)pentyl]phenyl]-3-methylurea?
1-[2-hydroxy-5-[1-(2-phenylethylamino)pentyl]phenyl]-3-methylurea has a molecular weight of 355.48 g/mol, XLogP of 4.21, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-5-[1-(2-phenylethylamino)pentyl]phenyl]-3-methylurea is sourced from PubChem (CID 70411591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).