1-[8-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-pyridin-4-ylnaphthalen-1-yl)urea

C30H32N4O — CID 44533287

IUPAC1-[8-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-pyridin-4-ylnaphthalen-1-yl)urea
SMILESCN(C)CCC1CCCc2ccc(NC(=O)Nc3ccc(-c4ccncc4)c4ccccc34)cc21
InChIInChI=1S/C30H32N4O/c1-34(2)19-16-22-7-5-6-21-10-11-24(20-28(21)22)32-30(35)33-29-13-12-25(23-14-17-31-18-15-23)26-8-3-4-9-27(26)29/h3-4,8-15,17-18,20,22H,5-7,16,19H2,1-2H3,(H2,32,33,35)
InChIKeyKGBSDBPPPUEHRF-UHFFFAOYSA-N
MW464.61 g/mol
LogP6.92
Rot. Bonds6

About 1-[8-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-pyridin-4-ylnaphthalen-1-yl)urea

1-[8-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-pyridin-4-ylnaphthalen-1-yl)urea (PubChem CID 44533287) has the molecular formula C30H32N4O and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-[8-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-pyridin-4-ylnaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-[8-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-pyridin-4-ylnaphthalen-1-yl)urea
PubChem CID44533287
Molecular FormulaC30H32N4O
Molecular Weight464.61 g/mol
Exact Mass464.26
IUPAC Name1-[8-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-pyridin-4-ylnaphthalen-1-yl)urea
SMILESCN(C)CCC1CCCc2ccc(NC(=O)Nc3ccc(-c4ccncc4)c4ccccc34)cc21
InChIInChI=1S/C30H32N4O/c1-34(2)19-16-22-7-5-6-21-10-11-24(20-28(21)22)32-30(35)33-29-13-12-25(23-14-17-31-18-15-23)26-8-3-4-9-27(26)29/h3-4,8-15,17-18,20,22H,5-7,16,19H2,1-2H3,(H2,32,33,35)
InChIKeyKGBSDBPPPUEHRF-UHFFFAOYSA-N
XLogP6.92
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-pyridin-4-ylnaphthalen-1-yl)urea?
The IUPAC name of 1-[8-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-pyridin-4-ylnaphthalen-1-yl)urea (CID 44533287) is 1-[8-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-pyridin-4-ylnaphthalen-1-yl)urea.
What is the SMILES notation for 1-[8-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-pyridin-4-ylnaphthalen-1-yl)urea?
The canonical SMILES for 1-[8-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-pyridin-4-ylnaphthalen-1-yl)urea is CN(C)CCC1CCCc2ccc(NC(=O)Nc3ccc(-c4ccncc4)c4ccccc34)cc21.
What is the InChIKey of 1-[8-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-pyridin-4-ylnaphthalen-1-yl)urea?
The InChIKey is KGBSDBPPPUEHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O/c1-34(2)19-16-22-7-5-6-21-10-11-24(20-28(21)22)32-30(35)33-29-13-12-25(23-14-17-31-18-15-23)26-8-3-4-9-27(26)29/h3-4,8-15,17-18,20,22H,5-7,16,19H2,1-2H3,(H2,32,33,35).
What are the key properties of 1-[8-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-pyridin-4-ylnaphthalen-1-yl)urea?
1-[8-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-pyridin-4-ylnaphthalen-1-yl)urea has a molecular weight of 464.61 g/mol, XLogP of 6.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(4-pyridin-4-ylnaphthalen-1-yl)urea is sourced from PubChem (CID 44533287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).