1-phenyl-3-[1-[2-(4-phenylmethoxyphenyl)ethylamino]pentyl]urea

C27H33N3O2 — CID 88645298

IUPAC1-phenyl-3-[1-[2-(4-phenylmethoxyphenyl)ethylamino]pentyl]urea
SMILESCCCCC(NCCc1ccc(OCc2ccccc2)cc1)NC(=O)Nc1ccccc1
InChIInChI=1S/C27H33N3O2/c1-2-3-14-26(30-27(31)29-24-12-8-5-9-13-24)28-20-19-22-15-17-25(18-16-22)32-21-23-10-6-4-7-11-23/h4-13,15-18,26,28H,2-3,14,19-21H2,1H3,(H2,29,30,31)
InChIKeyMDLRVUPCMRFJDX-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.74
Rot. Bonds12

About 1-phenyl-3-[1-[2-(4-phenylmethoxyphenyl)ethylamino]pentyl]urea

1-phenyl-3-[1-[2-(4-phenylmethoxyphenyl)ethylamino]pentyl]urea (PubChem CID 88645298) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-phenyl-3-[1-[2-(4-phenylmethoxyphenyl)ethylamino]pentyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[1-[2-(4-phenylmethoxyphenyl)ethylamino]pentyl]urea
PubChem CID88645298
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name1-phenyl-3-[1-[2-(4-phenylmethoxyphenyl)ethylamino]pentyl]urea
SMILESCCCCC(NCCc1ccc(OCc2ccccc2)cc1)NC(=O)Nc1ccccc1
InChIInChI=1S/C27H33N3O2/c1-2-3-14-26(30-27(31)29-24-12-8-5-9-13-24)28-20-19-22-15-17-25(18-16-22)32-21-23-10-6-4-7-11-23/h4-13,15-18,26,28H,2-3,14,19-21H2,1H3,(H2,29,30,31)
InChIKeyMDLRVUPCMRFJDX-UHFFFAOYSA-N
XLogP5.74
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-[1-(2-phenylethylamino)pentyl]urea
CID 88645096
N-[3-[1-[2-(4-phenylmethoxyphenyl)ethylamino]hexyl]phenyl]acetamide
CID 70412384
1-(4-phenylmethoxyphenyl)-3-propan-2-ylurea
CID 110755142
(2S)-2-ethyl-N-(4-phenylmethoxyphenyl)hexanamide
CID 40547684
(2S)-N-ethyl-N-methyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
CID 124735239
propyl N-(4-phenylmethoxyphenyl)carbamate
CID 19169909
2-amino-N-(4-phenylmethoxyphenyl)pentanamide;hydrochloride
CID 119261538
N'-(4-phenylbutan-2-yl)-N-(4-phenylmethoxyphenyl)butanediamide
CID 3886126
1-[4-(4-methoxyphenyl)butan-2-yl]-3-phenylurea
CID 168974100
N-(4-butoxyphenyl)-2-(2-phenylethylamino)acetamide
CID 54815208
4-oxo-4-(4-phenylmethoxyanilino)-2-(propylamino)butanoic acid
CID 66491367
[(2R)-3-carboxy-2-[(4-phenylmethoxyphenyl)carbamoylamino]propyl]-trimethylazanium
CID 25065916

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[1-[2-(4-phenylmethoxyphenyl)ethylamino]pentyl]urea?
The IUPAC name of 1-phenyl-3-[1-[2-(4-phenylmethoxyphenyl)ethylamino]pentyl]urea (CID 88645298) is 1-phenyl-3-[1-[2-(4-phenylmethoxyphenyl)ethylamino]pentyl]urea.
What is the SMILES notation for 1-phenyl-3-[1-[2-(4-phenylmethoxyphenyl)ethylamino]pentyl]urea?
The canonical SMILES for 1-phenyl-3-[1-[2-(4-phenylmethoxyphenyl)ethylamino]pentyl]urea is CCCCC(NCCc1ccc(OCc2ccccc2)cc1)NC(=O)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[1-[2-(4-phenylmethoxyphenyl)ethylamino]pentyl]urea?
The InChIKey is MDLRVUPCMRFJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-2-3-14-26(30-27(31)29-24-12-8-5-9-13-24)28-20-19-22-15-17-25(18-16-22)32-21-23-10-6-4-7-11-23/h4-13,15-18,26,28H,2-3,14,19-21H2,1H3,(H2,29,30,31).
What are the key properties of 1-phenyl-3-[1-[2-(4-phenylmethoxyphenyl)ethylamino]pentyl]urea?
1-phenyl-3-[1-[2-(4-phenylmethoxyphenyl)ethylamino]pentyl]urea has a molecular weight of 431.58 g/mol, XLogP of 5.74, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[1-[2-(4-phenylmethoxyphenyl)ethylamino]pentyl]urea is sourced from PubChem (CID 88645298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).