[5-[2-[2-(2-butyl-4-phenylmethoxyphenyl)ethylamino]ethyl]-2-phenylmethoxyphenyl]urea

C35H41N3O3 — CID 70412957

IUPAC[5-[2-[2-(2-butyl-4-phenylmethoxyphenyl)ethylamino]ethyl]-2-phenylmethoxyphenyl]urea
SMILESCCCCc1cc(OCc2ccccc2)ccc1CCNCCc1ccc(OCc2ccccc2)c(NC(N)=O)c1
InChIInChI=1S/C35H41N3O3/c1-2-3-14-31-24-32(40-25-28-10-6-4-7-11-28)17-16-30(31)20-22-37-21-19-27-15-18-34(33(23-27)38-35(36)39)41-26-29-12-8-5-9-13-29/h4-13,15-18,23-24,37H,2-3,14,19-22,25-26H2,1H3,(H3,36,38,39)
InChIKeySILGYFFXWUFFGP-UHFFFAOYSA-N
MW551.73 g/mol
LogP7.05
Rot. Bonds16

About [5-[2-[2-(2-butyl-4-phenylmethoxyphenyl)ethylamino]ethyl]-2-phenylmethoxyphenyl]urea

[5-[2-[2-(2-butyl-4-phenylmethoxyphenyl)ethylamino]ethyl]-2-phenylmethoxyphenyl]urea (PubChem CID 70412957) has the molecular formula C35H41N3O3 and a molecular weight of 551.73 g/mol. Its IUPAC name is [5-[2-[2-(2-butyl-4-phenylmethoxyphenyl)ethylamino]ethyl]-2-phenylmethoxyphenyl]urea.

Molecular Properties

Compound Name[5-[2-[2-(2-butyl-4-phenylmethoxyphenyl)ethylamino]ethyl]-2-phenylmethoxyphenyl]urea
PubChem CID70412957
Molecular FormulaC35H41N3O3
Molecular Weight551.73 g/mol
Exact Mass551.31
IUPAC Name[5-[2-[2-(2-butyl-4-phenylmethoxyphenyl)ethylamino]ethyl]-2-phenylmethoxyphenyl]urea
SMILESCCCCc1cc(OCc2ccccc2)ccc1CCNCCc1ccc(OCc2ccccc2)c(NC(N)=O)c1
InChIInChI=1S/C35H41N3O3/c1-2-3-14-31-24-32(40-25-28-10-6-4-7-11-28)17-16-30(31)20-22-37-21-19-27-15-18-34(33(23-27)38-35(36)39)41-26-29-12-8-5-9-13-29/h4-13,15-18,23-24,37H,2-3,14,19-22,25-26H2,1H3,(H3,36,38,39)
InChIKeySILGYFFXWUFFGP-UHFFFAOYSA-N
XLogP7.05
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine
CID 54125663
butyl N-[5-(2-chloroethyl)-2-phenylmethoxyphenyl]carbamate
CID 10215615
methyl N-[5-[2-(benzylamino)ethyl]-2-phenylmethoxyphenyl]carbamate
CID 71023999
(5-acetyl-2-phenylmethoxyphenyl)urea
CID 21435558
1-butyl-4-phenylmethoxy-2-propoxybenzene
CID 139774121
N-[5-[1-(2-phenylethylamino)pentyl]-2-phenylmethoxyphenyl]acetamide
CID 70412672
2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088
3-[2,5-bis(phenylmethoxy)phenyl]propan-1-ol
CID 86006432
ethyl 2-(2-acetamido-4-phenylmethoxyphenyl)acetate
CID 86073966
N-[2-(3-phenylmethoxyphenyl)ethyl]pentanamide
CID 11823080
1-methyl-3-[5-[2-[2-phenylethyl(propyl)amino]ethyl]-2-phenylmethoxyphenyl]urea
CID 57124072
1-[5-[2-[butyl-[2-(4-methylphenyl)ethyl]amino]ethyl]-2-phenylmethoxyphenyl]-3-methylurea
CID 54410248

Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-(2-butyl-4-phenylmethoxyphenyl)ethylamino]ethyl]-2-phenylmethoxyphenyl]urea?
The IUPAC name of [5-[2-[2-(2-butyl-4-phenylmethoxyphenyl)ethylamino]ethyl]-2-phenylmethoxyphenyl]urea (CID 70412957) is [5-[2-[2-(2-butyl-4-phenylmethoxyphenyl)ethylamino]ethyl]-2-phenylmethoxyphenyl]urea.
What is the SMILES notation for [5-[2-[2-(2-butyl-4-phenylmethoxyphenyl)ethylamino]ethyl]-2-phenylmethoxyphenyl]urea?
The canonical SMILES for [5-[2-[2-(2-butyl-4-phenylmethoxyphenyl)ethylamino]ethyl]-2-phenylmethoxyphenyl]urea is CCCCc1cc(OCc2ccccc2)ccc1CCNCCc1ccc(OCc2ccccc2)c(NC(N)=O)c1.
What is the InChIKey of [5-[2-[2-(2-butyl-4-phenylmethoxyphenyl)ethylamino]ethyl]-2-phenylmethoxyphenyl]urea?
The InChIKey is SILGYFFXWUFFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O3/c1-2-3-14-31-24-32(40-25-28-10-6-4-7-11-28)17-16-30(31)20-22-37-21-19-27-15-18-34(33(23-27)38-35(36)39)41-26-29-12-8-5-9-13-29/h4-13,15-18,23-24,37H,2-3,14,19-22,25-26H2,1H3,(H3,36,38,39).
What are the key properties of [5-[2-[2-(2-butyl-4-phenylmethoxyphenyl)ethylamino]ethyl]-2-phenylmethoxyphenyl]urea?
[5-[2-[2-(2-butyl-4-phenylmethoxyphenyl)ethylamino]ethyl]-2-phenylmethoxyphenyl]urea has a molecular weight of 551.73 g/mol, XLogP of 7.05, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-(2-butyl-4-phenylmethoxyphenyl)ethylamino]ethyl]-2-phenylmethoxyphenyl]urea is sourced from PubChem (CID 70412957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).