1-[4-[[(3-ethoxyphenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea

C20H27N3O2 — CID 47052758

IUPAC1-[4-[[(3-ethoxyphenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea
SMILESCCOc1cccc(CNCc2ccc(NC(=O)NC(C)C)cc2)c1
InChIInChI=1S/C20H27N3O2/c1-4-25-19-7-5-6-17(12-19)14-21-13-16-8-10-18(11-9-16)23-20(24)22-15(2)3/h5-12,15,21H,4,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyRBMBAUQAXYLNBB-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.90
Rot. Bonds8

About 1-[4-[[(3-ethoxyphenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea

1-[4-[[(3-ethoxyphenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 47052758) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[4-[[(3-ethoxyphenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[(3-ethoxyphenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID47052758
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-[4-[[(3-ethoxyphenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea
SMILESCCOc1cccc(CNCc2ccc(NC(=O)NC(C)C)cc2)c1
InChIInChI=1S/C20H27N3O2/c1-4-25-19-7-5-6-17(12-19)14-21-13-16-8-10-18(11-9-16)23-20(24)22-15(2)3/h5-12,15,21H,4,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyRBMBAUQAXYLNBB-UHFFFAOYSA-N
XLogP3.90
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
1-[4-[[(6-methoxynaphthalen-2-yl)methylamino]methyl]phenyl]-3-propan-2-ylurea
CID 47052745
4-[[(3-ethoxyphenyl)methylamino]methyl]phenol
CID 60777598
2-[3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]phenoxy]acetic acid
CID 119246830
methyl 3-[(3-ethoxyphenyl)methylamino]propanoate
CID 60874455
N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-(3-propan-2-ylphenoxy)acetamide
CID 55693906
1-(3-ethoxyphenyl)-3-(4-ethylphenyl)urea
CID 11536518
2-[(3-ethoxyphenyl)methylamino]propanoic acid
CID 61499824
4-ethoxy-N-[2-oxo-2-[[4-(propan-2-ylcarbamoylamino)phenyl]methylamino]ethyl]benzamide
CID 46465059
1-[4-[[(2-fluorophenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea
CID 47052737
4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103240004
2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid
CID 54967557

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3-ethoxyphenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[(3-ethoxyphenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea (CID 47052758) is 1-[4-[[(3-ethoxyphenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[(3-ethoxyphenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[(3-ethoxyphenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea is CCOc1cccc(CNCc2ccc(NC(=O)NC(C)C)cc2)c1.
What is the InChIKey of 1-[4-[[(3-ethoxyphenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is RBMBAUQAXYLNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-4-25-19-7-5-6-17(12-19)14-21-13-16-8-10-18(11-9-16)23-20(24)22-15(2)3/h5-12,15,21H,4,13-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[4-[[(3-ethoxyphenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[(3-ethoxyphenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 341.46 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3-ethoxyphenyl)methylamino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 47052758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).