1-benzyl-3-naphthalen-2-yl-1-(1-pentan-2-ylpiperidin-4-yl)urea

C28H35N3O — CID 126711302

IUPAC1-benzyl-3-naphthalen-2-yl-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3ccccc3c2)CC1
InChIInChI=1S/C28H35N3O/c1-3-9-22(2)30-18-16-27(17-19-30)31(21-23-10-5-4-6-11-23)28(32)29-26-15-14-24-12-7-8-13-25(24)20-26/h4-8,10-15,20,22,27H,3,9,16-19,21H2,1-2H3,(H,29,32)
InChIKeyMPWDXTPKUOGUTO-UHFFFAOYSA-N
MW429.61 g/mol
LogP6.53
Rot. Bonds7

About 1-benzyl-3-naphthalen-2-yl-1-(1-pentan-2-ylpiperidin-4-yl)urea

1-benzyl-3-naphthalen-2-yl-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711302) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-benzyl-3-naphthalen-2-yl-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-naphthalen-2-yl-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID126711302
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name1-benzyl-3-naphthalen-2-yl-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3ccccc3c2)CC1
InChIInChI=1S/C28H35N3O/c1-3-9-22(2)30-18-16-27(17-19-30)31(21-23-10-5-4-6-11-23)28(32)29-26-15-14-24-12-7-8-13-25(24)20-26/h4-8,10-15,20,22,27H,3,9,16-19,21H2,1-2H3,(H,29,32)
InChIKeyMPWDXTPKUOGUTO-UHFFFAOYSA-N
XLogP6.53
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-naphthalen-2-yl-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-naphthalen-2-yl-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711302) is 1-benzyl-3-naphthalen-2-yl-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-naphthalen-2-yl-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-naphthalen-2-yl-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3ccccc3c2)CC1.
What is the InChIKey of 1-benzyl-3-naphthalen-2-yl-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is MPWDXTPKUOGUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O/c1-3-9-22(2)30-18-16-27(17-19-30)31(21-23-10-5-4-6-11-23)28(32)29-26-15-14-24-12-7-8-13-25(24)20-26/h4-8,10-15,20,22,27H,3,9,16-19,21H2,1-2H3,(H,29,32).
What are the key properties of 1-benzyl-3-naphthalen-2-yl-1-(1-pentan-2-ylpiperidin-4-yl)urea?
1-benzyl-3-naphthalen-2-yl-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 429.61 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-naphthalen-2-yl-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).