1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea

C25H29N3O3 — CID 71175731

IUPAC1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
SMILESCOc1cc(CN(CCN)C(=O)NCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C25H29N3O3/c1-30-24-16-22(12-13-23(24)31-19-21-10-6-3-7-11-21)18-28(15-14-26)25(29)27-17-20-8-4-2-5-9-20/h2-13,16H,14-15,17-19,26H2,1H3,(H,27,29)
InChIKeyYYQQWTNKORINAB-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.94
Rot. Bonds10

About 1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea

1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea (PubChem CID 71175731) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
PubChem CID71175731
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
SMILESCOc1cc(CN(CCN)C(=O)NCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C25H29N3O3/c1-30-24-16-22(12-13-23(24)31-19-21-10-6-3-7-11-21)18-28(15-14-26)25(29)27-17-20-8-4-2-5-9-20/h2-13,16H,14-15,17-19,26H2,1H3,(H,27,29)
InChIKeyYYQQWTNKORINAB-UHFFFAOYSA-N
XLogP3.94
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate
CID 71214789
1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42705085
3-benzyl-1-butan-2-yl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708379
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 4562686
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42708372
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]acetamide
CID 8694017
N-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid
CID 143211578
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-5-methylfuran-2-carboxamide
CID 27865745
2-(diethylamino)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 86908679
4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate
CID 9151302
2-(4-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865855

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
The IUPAC name of 1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea (CID 71175731) is 1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
The canonical SMILES for 1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea is COc1cc(CN(CCN)C(=O)NCc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of 1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
The InChIKey is YYQQWTNKORINAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-30-24-16-22(12-13-23(24)31-19-21-10-6-3-7-11-21)18-28(15-14-26)25(29)27-17-20-8-4-2-5-9-20/h2-13,16H,14-15,17-19,26H2,1H3,(H,27,29).
What are the key properties of 1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?
1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea has a molecular weight of 419.53 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea is sourced from PubChem (CID 71175731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).