3-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]urea

C26H32BrN5O2 — CID 68920063

IUPAC3-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]urea
SMILESCCN(CC)CCN(CCNC(=O)Nc1cccc2ccccc12)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C26H32BrN5O2/c1-3-31(4-2)18-19-32(26(34)29-22-14-12-21(27)13-15-22)17-16-28-25(33)30-24-11-7-9-20-8-5-6-10-23(20)24/h5-15H,3-4,16-19H2,1-2H3,(H,29,34)(H2,28,30,33)
InChIKeyQJNDCNGIZZVKRV-UHFFFAOYSA-N
MW526.48 g/mol
LogP5.60
Rot. Bonds10

About 3-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]urea

3-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]urea (PubChem CID 68920063) has the molecular formula C26H32BrN5O2 and a molecular weight of 526.48 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]urea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]urea
PubChem CID68920063
Molecular FormulaC26H32BrN5O2
Molecular Weight526.48 g/mol
Exact Mass525.17
IUPAC Name3-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]urea
SMILESCCN(CC)CCN(CCNC(=O)Nc1cccc2ccccc12)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C26H32BrN5O2/c1-3-31(4-2)18-19-32(26(34)29-22-14-12-21(27)13-15-22)17-16-28-25(33)30-24-11-7-9-20-8-5-6-10-23(20)24/h5-15H,3-4,16-19H2,1-2H3,(H,29,34)(H2,28,30,33)
InChIKeyQJNDCNGIZZVKRV-UHFFFAOYSA-N
XLogP5.60
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.48
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-3-naphthalen-1-yl-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]urea
CID 4067846
N-[2-(diethylamino)ethyl]-N'-naphthalen-1-yloxamide
CID 108522195
1-naphthalen-1-yl-3-(3-oxobutyl)urea
CID 108895153
1-naphthalen-1-yl-3-[4-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 23966866
1-[3-(dimethylamino)propyl]-3-naphthalen-1-ylurea;hydrochloride
CID 134126097
4-[(4-bromobenzoyl)amino]-N-naphthalen-1-ylbenzamide
CID 1215843
1-[2-(diethylamino)ethyl]-3-(2-iodophenyl)urea
CID 108868960
2-(diethylamino)-N-naphthalen-1-ylacetamide
CID 6421395
1-(3-amino-3-sulfanylidenepropyl)-3-naphthalen-1-ylurea
CID 62667648
3-(3-methylphenyl)-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-(4-phenoxyphenyl)urea
CID 42726273
1-naphthalen-1-yl-3-[2-(propan-2-ylamino)ethyl]urea
CID 62664928
1-[2-[(R)-methylsulfinyl]ethyl]-3-naphthalen-1-ylurea
CID 51686352

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]urea?
The IUPAC name of 3-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]urea (CID 68920063) is 3-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]urea.
What is the SMILES notation for 3-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]urea?
The canonical SMILES for 3-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]urea is CCN(CC)CCN(CCNC(=O)Nc1cccc2ccccc12)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]urea?
The InChIKey is QJNDCNGIZZVKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN5O2/c1-3-31(4-2)18-19-32(26(34)29-22-14-12-21(27)13-15-22)17-16-28-25(33)30-24-11-7-9-20-8-5-6-10-23(20)24/h5-15H,3-4,16-19H2,1-2H3,(H,29,34)(H2,28,30,33).
What are the key properties of 3-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]urea?
3-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]urea has a molecular weight of 526.48 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]urea is sourced from PubChem (CID 68920063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).