3-(4-bromophenyl)-1-(pyridin-4-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

C23H22BrN3O — CID 42697000

IUPAC3-(4-bromophenyl)-1-(pyridin-4-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
SMILESO=C(Nc1ccc(Br)cc1)N(Cc1ccncc1)C1CCCc2ccccc21
InChIInChI=1S/C23H22BrN3O/c24-19-8-10-20(11-9-19)26-23(28)27(16-17-12-14-25-15-13-17)22-7-3-5-18-4-1-2-6-21(18)22/h1-2,4,6,8-15,22H,3,5,7,16H2,(H,26,28)
InChIKeyXAWQRLSFCSCQEP-UHFFFAOYSA-N
MW436.35 g/mol
LogP5.96
Rot. Bonds4

About 3-(4-bromophenyl)-1-(pyridin-4-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

3-(4-bromophenyl)-1-(pyridin-4-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea (PubChem CID 42697000) has the molecular formula C23H22BrN3O and a molecular weight of 436.35 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(pyridin-4-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(pyridin-4-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
PubChem CID42697000
Molecular FormulaC23H22BrN3O
Molecular Weight436.35 g/mol
Exact Mass435.09
IUPAC Name3-(4-bromophenyl)-1-(pyridin-4-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
SMILESO=C(Nc1ccc(Br)cc1)N(Cc1ccncc1)C1CCCc2ccccc21
InChIInChI=1S/C23H22BrN3O/c24-19-8-10-20(11-9-19)26-23(28)27(16-17-12-14-25-15-13-17)22-7-3-5-18-4-1-2-6-21(18)22/h1-2,4,6,8-15,22H,3,5,7,16H2,(H,26,28)
InChIKeyXAWQRLSFCSCQEP-UHFFFAOYSA-N
XLogP5.96
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(3-hydroxypropyl)-3-pyridin-4-ylurea
CID 95769864
2-piperidin-4-yl-N-(pyridin-4-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 77089721
3-fluoro-N-(pyridin-4-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 42697034
2-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-N-pyridin-4-ylacetamide
CID 154748560
3-[4-(cyanomethyl)phenyl]-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 111790574
3-(6-chloro-3-pyridinyl)-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 111383083
N'-benzyl-N'-(1,2,3,4-tetrahydronaphthalen-1-yl)oxamide
CID 169111215
1-(2-hydroxyethyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 95789313
1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-phenylurea
CID 111347470
1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(4-methylphenyl)urea
CID 111347466
1-(2-hydroxyethyl)-3-(3-nitrophenyl)-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 97213982
3-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)urea
CID 111347453

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(pyridin-4-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The IUPAC name of 3-(4-bromophenyl)-1-(pyridin-4-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea (CID 42697000) is 3-(4-bromophenyl)-1-(pyridin-4-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea.
What is the SMILES notation for 3-(4-bromophenyl)-1-(pyridin-4-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The canonical SMILES for 3-(4-bromophenyl)-1-(pyridin-4-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea is O=C(Nc1ccc(Br)cc1)N(Cc1ccncc1)C1CCCc2ccccc21.
What is the InChIKey of 3-(4-bromophenyl)-1-(pyridin-4-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The InChIKey is XAWQRLSFCSCQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O/c24-19-8-10-20(11-9-19)26-23(28)27(16-17-12-14-25-15-13-17)22-7-3-5-18-4-1-2-6-21(18)22/h1-2,4,6,8-15,22H,3,5,7,16H2,(H,26,28).
What are the key properties of 3-(4-bromophenyl)-1-(pyridin-4-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
3-(4-bromophenyl)-1-(pyridin-4-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea has a molecular weight of 436.35 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(pyridin-4-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea is sourced from PubChem (CID 42697000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).