1-[1-[(1-cyclohexyltetrazol-5-yl)methyl]piperidin-4-yl]-3-phenylurea

C20H29N7O — CID 647359

IUPAC1-[1-[(1-cyclohexyltetrazol-5-yl)methyl]piperidin-4-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1CCN(Cc2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C20H29N7O/c28-20(21-16-7-3-1-4-8-16)22-17-11-13-26(14-12-17)15-19-23-24-25-27(19)18-9-5-2-6-10-18/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H2,21,22,28)
InChIKeyVQKNAOABWLZUDP-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.96
Rot. Bonds5

About 1-[1-[(1-cyclohexyltetrazol-5-yl)methyl]piperidin-4-yl]-3-phenylurea

1-[1-[(1-cyclohexyltetrazol-5-yl)methyl]piperidin-4-yl]-3-phenylurea (PubChem CID 647359) has the molecular formula C20H29N7O and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-[1-[(1-cyclohexyltetrazol-5-yl)methyl]piperidin-4-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-[(1-cyclohexyltetrazol-5-yl)methyl]piperidin-4-yl]-3-phenylurea
PubChem CID647359
Molecular FormulaC20H29N7O
Molecular Weight383.50 g/mol
Exact Mass383.24
IUPAC Name1-[1-[(1-cyclohexyltetrazol-5-yl)methyl]piperidin-4-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1CCN(Cc2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C20H29N7O/c28-20(21-16-7-3-1-4-8-16)22-17-11-13-26(14-12-17)15-19-23-24-25-27(19)18-9-5-2-6-10-18/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H2,21,22,28)
InChIKeyVQKNAOABWLZUDP-UHFFFAOYSA-N
XLogP2.96
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-cyclohexyltetrazol-5-yl)methyl]piperidin-4-yl]-3-phenylurea?
The IUPAC name of 1-[1-[(1-cyclohexyltetrazol-5-yl)methyl]piperidin-4-yl]-3-phenylurea (CID 647359) is 1-[1-[(1-cyclohexyltetrazol-5-yl)methyl]piperidin-4-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-[(1-cyclohexyltetrazol-5-yl)methyl]piperidin-4-yl]-3-phenylurea?
The canonical SMILES for 1-[1-[(1-cyclohexyltetrazol-5-yl)methyl]piperidin-4-yl]-3-phenylurea is O=C(Nc1ccccc1)NC1CCN(Cc2nnnn2C2CCCCC2)CC1.
What is the InChIKey of 1-[1-[(1-cyclohexyltetrazol-5-yl)methyl]piperidin-4-yl]-3-phenylurea?
The InChIKey is VQKNAOABWLZUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O/c28-20(21-16-7-3-1-4-8-16)22-17-11-13-26(14-12-17)15-19-23-24-25-27(19)18-9-5-2-6-10-18/h1,3-4,7-8,17-18H,2,5-6,9-15H2,(H2,21,22,28).
What are the key properties of 1-[1-[(1-cyclohexyltetrazol-5-yl)methyl]piperidin-4-yl]-3-phenylurea?
1-[1-[(1-cyclohexyltetrazol-5-yl)methyl]piperidin-4-yl]-3-phenylurea has a molecular weight of 383.50 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-cyclohexyltetrazol-5-yl)methyl]piperidin-4-yl]-3-phenylurea is sourced from PubChem (CID 647359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).