1-benzyl-1-[(3-bromophenyl)methyl]-3-propan-2-ylurea

C18H21BrN2O — CID 53322727

IUPAC1-benzyl-1-[(3-bromophenyl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(Br)c1
InChIInChI=1S/C18H21BrN2O/c1-14(2)20-18(22)21(12-15-7-4-3-5-8-15)13-16-9-6-10-17(19)11-16/h3-11,14H,12-13H2,1-2H3,(H,20,22)
InChIKeyUHRNXRBWLNMFFK-UHFFFAOYSA-N
MW361.28 g/mol
LogP4.57
Rot. Bonds5

About 1-benzyl-1-[(3-bromophenyl)methyl]-3-propan-2-ylurea

1-benzyl-1-[(3-bromophenyl)methyl]-3-propan-2-ylurea (PubChem CID 53322727) has the molecular formula C18H21BrN2O and a molecular weight of 361.28 g/mol. Its IUPAC name is 1-benzyl-1-[(3-bromophenyl)methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-benzyl-1-[(3-bromophenyl)methyl]-3-propan-2-ylurea
PubChem CID53322727
Molecular FormulaC18H21BrN2O
Molecular Weight361.28 g/mol
Exact Mass360.08
IUPAC Name1-benzyl-1-[(3-bromophenyl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(Br)c1
InChIInChI=1S/C18H21BrN2O/c1-14(2)20-18(22)21(12-15-7-4-3-5-8-15)13-16-9-6-10-17(19)11-16/h3-11,14H,12-13H2,1-2H3,(H,20,22)
InChIKeyUHRNXRBWLNMFFK-UHFFFAOYSA-N
XLogP4.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(3-bromophenyl)methyl]-3-propan-2-ylurea?
The IUPAC name of 1-benzyl-1-[(3-bromophenyl)methyl]-3-propan-2-ylurea (CID 53322727) is 1-benzyl-1-[(3-bromophenyl)methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-benzyl-1-[(3-bromophenyl)methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-benzyl-1-[(3-bromophenyl)methyl]-3-propan-2-ylurea is CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(Br)c1.
What is the InChIKey of 1-benzyl-1-[(3-bromophenyl)methyl]-3-propan-2-ylurea?
The InChIKey is UHRNXRBWLNMFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O/c1-14(2)20-18(22)21(12-15-7-4-3-5-8-15)13-16-9-6-10-17(19)11-16/h3-11,14H,12-13H2,1-2H3,(H,20,22).
What are the key properties of 1-benzyl-1-[(3-bromophenyl)methyl]-3-propan-2-ylurea?
1-benzyl-1-[(3-bromophenyl)methyl]-3-propan-2-ylurea has a molecular weight of 361.28 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(3-bromophenyl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 53322727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).