[5-[2-[benzyl(tert-butyl)amino]acetyl]-2-phenylmethoxyphenyl]urea

C27H31N3O3 — CID 125287928

IUPAC[5-[2-[benzyl(tert-butyl)amino]acetyl]-2-phenylmethoxyphenyl]urea
SMILESCC(C)(C)N(CC(=O)c1ccc(OCc2ccccc2)c(NC(N)=O)c1)Cc1ccccc1
InChIInChI=1S/C27H31N3O3/c1-27(2,3)30(17-20-10-6-4-7-11-20)18-24(31)22-14-15-25(23(16-22)29-26(28)32)33-19-21-12-8-5-9-13-21/h4-16H,17-19H2,1-3H3,(H3,28,29,32)
InChIKeyYXENCPVEOBMTGU-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.24
Rot. Bonds9

About [5-[2-[benzyl(tert-butyl)amino]acetyl]-2-phenylmethoxyphenyl]urea

[5-[2-[benzyl(tert-butyl)amino]acetyl]-2-phenylmethoxyphenyl]urea (PubChem CID 125287928) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is [5-[2-[benzyl(tert-butyl)amino]acetyl]-2-phenylmethoxyphenyl]urea.

Molecular Properties

Compound Name[5-[2-[benzyl(tert-butyl)amino]acetyl]-2-phenylmethoxyphenyl]urea
PubChem CID125287928
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name[5-[2-[benzyl(tert-butyl)amino]acetyl]-2-phenylmethoxyphenyl]urea
SMILESCC(C)(C)N(CC(=O)c1ccc(OCc2ccccc2)c(NC(N)=O)c1)Cc1ccccc1
InChIInChI=1S/C27H31N3O3/c1-27(2,3)30(17-20-10-6-4-7-11-20)18-24(31)22-14-15-25(23(16-22)29-26(28)32)33-19-21-12-8-5-9-13-21/h4-16H,17-19H2,1-3H3,(H3,28,29,32)
InChIKeyYXENCPVEOBMTGU-UHFFFAOYSA-N
XLogP5.24
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5-acetyl-2-phenylmethoxyphenyl)urea
CID 21435558
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
N-(5-acetyl-2-phenylmethoxyphenyl)-2,2-dimethylpropanamide
CID 82156316
1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea
CID 21435486
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
CID 54325649
N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 21438084
ethyl N-(5-acetyl-2-phenylmethoxyphenyl)carbamate
CID 21435529
benzyl N-[2-[3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-N-methylcarbamate
CID 146186944
4-(2-bromoacetyl)-2-(dimethylsulfamoylamino)-1-phenylmethoxybenzene
CID 18615102
3-[(5-methoxycarbonyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid
CID 167899955
N-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide
CID 87937653
methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 142350282

Frequently Asked Questions

What is the IUPAC name of [5-[2-[benzyl(tert-butyl)amino]acetyl]-2-phenylmethoxyphenyl]urea?
The IUPAC name of [5-[2-[benzyl(tert-butyl)amino]acetyl]-2-phenylmethoxyphenyl]urea (CID 125287928) is [5-[2-[benzyl(tert-butyl)amino]acetyl]-2-phenylmethoxyphenyl]urea.
What is the SMILES notation for [5-[2-[benzyl(tert-butyl)amino]acetyl]-2-phenylmethoxyphenyl]urea?
The canonical SMILES for [5-[2-[benzyl(tert-butyl)amino]acetyl]-2-phenylmethoxyphenyl]urea is CC(C)(C)N(CC(=O)c1ccc(OCc2ccccc2)c(NC(N)=O)c1)Cc1ccccc1.
What is the InChIKey of [5-[2-[benzyl(tert-butyl)amino]acetyl]-2-phenylmethoxyphenyl]urea?
The InChIKey is YXENCPVEOBMTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-27(2,3)30(17-20-10-6-4-7-11-20)18-24(31)22-14-15-25(23(16-22)29-26(28)32)33-19-21-12-8-5-9-13-21/h4-16H,17-19H2,1-3H3,(H3,28,29,32).
What are the key properties of [5-[2-[benzyl(tert-butyl)amino]acetyl]-2-phenylmethoxyphenyl]urea?
[5-[2-[benzyl(tert-butyl)amino]acetyl]-2-phenylmethoxyphenyl]urea has a molecular weight of 445.56 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[benzyl(tert-butyl)amino]acetyl]-2-phenylmethoxyphenyl]urea is sourced from PubChem (CID 125287928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).