1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea

C20H26BrN3O2 — CID 71654971

IUPAC1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)N(CCCN(C)C)c2ccc(Br)cc2)c1
InChIInChI=1S/C20H26BrN3O2/c1-23(2)12-5-13-24(18-10-8-17(21)9-11-18)20(25)22-15-16-6-4-7-19(14-16)26-3/h4,6-11,14H,5,12-13,15H2,1-3H3,(H,22,25)
InChIKeyOYVWCHVSVKJDPN-UHFFFAOYSA-N
MW420.35 g/mol
LogP4.13
Rot. Bonds8

About 1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea

1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 71654971) has the molecular formula C20H26BrN3O2 and a molecular weight of 420.35 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea
PubChem CID71654971
Molecular FormulaC20H26BrN3O2
Molecular Weight420.35 g/mol
Exact Mass419.12
IUPAC Name1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)N(CCCN(C)C)c2ccc(Br)cc2)c1
InChIInChI=1S/C20H26BrN3O2/c1-23(2)12-5-13-24(18-10-8-17(21)9-11-18)20(25)22-15-16-6-4-7-19(14-16)26-3/h4,6-11,14H,5,12-13,15H2,1-3H3,(H,22,25)
InChIKeyOYVWCHVSVKJDPN-UHFFFAOYSA-N
XLogP4.13
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-methoxyphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 155002765
1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 71654972
1-(4-bromo-3-ethylphenyl)-1-(2-chloroethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 121473200
N-[2-(dimethylamino)ethyl]-N'-[(3-methoxyphenyl)methyl]oxamide
CID 44996182
2-(4-bromoanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 31525110
2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]acetamide
CID 17400822
2-[(3-methoxyphenyl)methylcarbamoyl-methylamino]acetic acid
CID 54910960
N-[(3-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 3575354
1,1-dibenzyl-3-[(3-methoxyphenyl)methyl]urea
CID 108898350
2,4-dibromo-N-[(3-methoxyphenyl)methyl]benzamide
CID 103882071
1-[(1S)-1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 27517850
1-[1-(4-bromophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 42924542

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea (CID 71654971) is 1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)N(CCCN(C)C)c2ccc(Br)cc2)c1.
What is the InChIKey of 1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is OYVWCHVSVKJDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O2/c1-23(2)12-5-13-24(18-10-8-17(21)9-11-18)20(25)22-15-16-6-4-7-19(14-16)26-3/h4,6-11,14H,5,12-13,15H2,1-3H3,(H,22,25).
What are the key properties of 1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea?
1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 420.35 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 71654971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).