1-[5-[2-[butyl-[2-(4-methylphenyl)ethyl]amino]ethyl]-2-phenylmethoxyphenyl]-3-methylurea

C30H39N3O2 — CID 54410248

IUPAC1-[5-[2-[butyl-[2-(4-methylphenyl)ethyl]amino]ethyl]-2-phenylmethoxyphenyl]-3-methylurea
SMILESCCCCN(CCc1ccc(C)cc1)CCc1ccc(OCc2ccccc2)c(NC(=O)NC)c1
InChIInChI=1S/C30H39N3O2/c1-4-5-19-33(20-17-25-13-11-24(2)12-14-25)21-18-26-15-16-29(28(22-26)32-30(34)31-3)35-23-27-9-7-6-8-10-27/h6-16,22H,4-5,17-21,23H2,1-3H3,(H2,31,32,34)
InChIKeyVTPKKBOLNGVECD-UHFFFAOYSA-N
MW473.66 g/mol
LogP6.21
Rot. Bonds13

About 1-[5-[2-[butyl-[2-(4-methylphenyl)ethyl]amino]ethyl]-2-phenylmethoxyphenyl]-3-methylurea

1-[5-[2-[butyl-[2-(4-methylphenyl)ethyl]amino]ethyl]-2-phenylmethoxyphenyl]-3-methylurea (PubChem CID 54410248) has the molecular formula C30H39N3O2 and a molecular weight of 473.66 g/mol. Its IUPAC name is 1-[5-[2-[butyl-[2-(4-methylphenyl)ethyl]amino]ethyl]-2-phenylmethoxyphenyl]-3-methylurea.

Molecular Properties

Compound Name1-[5-[2-[butyl-[2-(4-methylphenyl)ethyl]amino]ethyl]-2-phenylmethoxyphenyl]-3-methylurea
PubChem CID54410248
Molecular FormulaC30H39N3O2
Molecular Weight473.66 g/mol
Exact Mass473.30
IUPAC Name1-[5-[2-[butyl-[2-(4-methylphenyl)ethyl]amino]ethyl]-2-phenylmethoxyphenyl]-3-methylurea
SMILESCCCCN(CCc1ccc(C)cc1)CCc1ccc(OCc2ccccc2)c(NC(=O)NC)c1
InChIInChI=1S/C30H39N3O2/c1-4-5-19-33(20-17-25-13-11-24(2)12-14-25)21-18-26-15-16-29(28(22-26)32-30(34)31-3)35-23-27-9-7-6-8-10-27/h6-16,22H,4-5,17-21,23H2,1-3H3,(H2,31,32,34)
InChIKeyVTPKKBOLNGVECD-UHFFFAOYSA-N
XLogP6.21
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-[5-[2-[2-phenylethyl(propyl)amino]ethyl]-2-phenylmethoxyphenyl]urea
CID 57124072
1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea
CID 21435486
1-[3-[2-[benzyl(butyl)amino]ethyl]phenyl]-3-methylurea
CID 57286486
butyl N-[5-(2-chloroethyl)-2-phenylmethoxyphenyl]carbamate
CID 10215615
N-[2-(dibutylamino)ethyl]-N-[(3-methyl-4-phenylmethoxyphenyl)methyl]-4-propylbenzamide
CID 142139821
N-[2-[(5-methyl-2-phenylmethoxyphenyl)carbamoylamino]ethyl]acetamide
CID 122150574
1-methyl-3-[2-(2-phenylethoxy)phenyl]urea
CID 47033729
[5-[2-[2-(2-butyl-4-phenylmethoxyphenyl)ethylamino]ethyl]-2-phenylmethoxyphenyl]urea
CID 70412957
methyl N-[5-[2-(benzylamino)ethyl]-2-phenylmethoxyphenyl]carbamate
CID 71023999
[2-hydroxy-5-[2-[4-phenylbutyl(propyl)amino]ethyl]phenyl]urea;hydrobromide
CID 70412138
N-[5-[1-(2-phenylethylamino)pentyl]-2-phenylmethoxyphenyl]acetamide
CID 70412672
4-butyl-N-[2-(dibutylamino)ethyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide;N',N'-dibutyl-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 158123048

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[butyl-[2-(4-methylphenyl)ethyl]amino]ethyl]-2-phenylmethoxyphenyl]-3-methylurea?
The IUPAC name of 1-[5-[2-[butyl-[2-(4-methylphenyl)ethyl]amino]ethyl]-2-phenylmethoxyphenyl]-3-methylurea (CID 54410248) is 1-[5-[2-[butyl-[2-(4-methylphenyl)ethyl]amino]ethyl]-2-phenylmethoxyphenyl]-3-methylurea.
What is the SMILES notation for 1-[5-[2-[butyl-[2-(4-methylphenyl)ethyl]amino]ethyl]-2-phenylmethoxyphenyl]-3-methylurea?
The canonical SMILES for 1-[5-[2-[butyl-[2-(4-methylphenyl)ethyl]amino]ethyl]-2-phenylmethoxyphenyl]-3-methylurea is CCCCN(CCc1ccc(C)cc1)CCc1ccc(OCc2ccccc2)c(NC(=O)NC)c1.
What is the InChIKey of 1-[5-[2-[butyl-[2-(4-methylphenyl)ethyl]amino]ethyl]-2-phenylmethoxyphenyl]-3-methylurea?
The InChIKey is VTPKKBOLNGVECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O2/c1-4-5-19-33(20-17-25-13-11-24(2)12-14-25)21-18-26-15-16-29(28(22-26)32-30(34)31-3)35-23-27-9-7-6-8-10-27/h6-16,22H,4-5,17-21,23H2,1-3H3,(H2,31,32,34).
What are the key properties of 1-[5-[2-[butyl-[2-(4-methylphenyl)ethyl]amino]ethyl]-2-phenylmethoxyphenyl]-3-methylurea?
1-[5-[2-[butyl-[2-(4-methylphenyl)ethyl]amino]ethyl]-2-phenylmethoxyphenyl]-3-methylurea has a molecular weight of 473.66 g/mol, XLogP of 6.21, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[butyl-[2-(4-methylphenyl)ethyl]amino]ethyl]-2-phenylmethoxyphenyl]-3-methylurea is sourced from PubChem (CID 54410248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).