1-[(1S)-1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea

C17H19BrN2O2 — CID 27517850

IUPAC1-[(1S)-1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)N[C@@H](C)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H19BrN2O2/c1-12(14-6-8-15(18)9-7-14)20-17(21)19-11-13-4-3-5-16(10-13)22-2/h3-10,12H,11H2,1-2H3,(H2,19,20,21)/t12-/m0/s1
InChIKeyPCMPKRBCRWSYOW-LBPRGKRZSA-N
MW363.26 g/mol
LogP4.02
Rot. Bonds5

About 1-[(1S)-1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea

1-[(1S)-1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 27517850) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
PubChem CID27517850
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC Name1-[(1S)-1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)N[C@@H](C)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H19BrN2O2/c1-12(14-6-8-15(18)9-7-14)20-17(21)19-11-13-4-3-5-16(10-13)22-2/h3-10,12H,11H2,1-2H3,(H2,19,20,21)/t12-/m0/s1
InChIKeyPCMPKRBCRWSYOW-LBPRGKRZSA-N
XLogP4.02
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 42924542
1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 47014437
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 27517836
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]propanoate
CID 7529441
1-[2-(3-methoxyphenyl)ethyl]-3-(1-phenylethyl)urea
CID 86992683
1-[1-(4-chlorophenyl)-2-methylpropyl]-3-[(3-methoxyphenyl)methyl]urea
CID 46493902
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 947246
N-[1-(4-bromophenyl)ethyl]-2-(3-methoxyphenoxy)acetamide
CID 78760781
1-[1-(4-fluorophenyl)ethyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 24612610
1-[1-(2,4-dimethoxyphenyl)ethyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55929778
methyl (2R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoate
CID 7640872
2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]acetamide
CID 17400822

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[(1S)-1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea (CID 27517850) is 1-[(1S)-1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[(1S)-1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[(1S)-1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)N[C@@H](C)c2ccc(Br)cc2)c1.
What is the InChIKey of 1-[(1S)-1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is PCMPKRBCRWSYOW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-12(14-6-8-15(18)9-7-14)20-17(21)19-11-13-4-3-5-16(10-13)22-2/h3-10,12H,11H2,1-2H3,(H2,19,20,21)/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea?
1-[(1S)-1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 363.26 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 27517850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).