[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[1-(hydroxymethyl)cyclopropyl]carbamate

C22H25N5O3 — CID 122505965

IUPAC[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[1-(hydroxymethyl)cyclopropyl]carbamate
SMILESCc1ccc(-c2cc(OC(=O)NC3(CO)CC3)cc(-n3nnnc3C(C)C)c2)cc1
InChIInChI=1S/C22H25N5O3/c1-14(2)20-24-25-26-27(20)18-10-17(16-6-4-15(3)5-7-16)11-19(12-18)30-21(29)23-22(13-28)8-9-22/h4-7,10-12,14,28H,8-9,13H2,1-3H3,(H,23,29)
InChIKeyNUWXOMTTWZEUQB-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.37
Rot. Bonds6

About [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[1-(hydroxymethyl)cyclopropyl]carbamate

[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[1-(hydroxymethyl)cyclopropyl]carbamate (PubChem CID 122505965) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[1-(hydroxymethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[1-(hydroxymethyl)cyclopropyl]carbamate
PubChem CID122505965
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[1-(hydroxymethyl)cyclopropyl]carbamate
SMILESCc1ccc(-c2cc(OC(=O)NC3(CO)CC3)cc(-n3nnnc3C(C)C)c2)cc1
InChIInChI=1S/C22H25N5O3/c1-14(2)20-24-25-26-27(20)18-10-17(16-6-4-15(3)5-7-16)11-19(12-18)30-21(29)23-22(13-28)8-9-22/h4-7,10-12,14,28H,8-9,13H2,1-3H3,(H,23,29)
InChIKeyNUWXOMTTWZEUQB-UHFFFAOYSA-N
XLogP3.37
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[1-(hydroxymethyl)cyclopropyl]carbamate?
The IUPAC name of [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[1-(hydroxymethyl)cyclopropyl]carbamate (CID 122505965) is [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[1-(hydroxymethyl)cyclopropyl]carbamate.
What is the SMILES notation for [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[1-(hydroxymethyl)cyclopropyl]carbamate?
The canonical SMILES for [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[1-(hydroxymethyl)cyclopropyl]carbamate is Cc1ccc(-c2cc(OC(=O)NC3(CO)CC3)cc(-n3nnnc3C(C)C)c2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[1-(hydroxymethyl)cyclopropyl]carbamate?
The InChIKey is NUWXOMTTWZEUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-14(2)20-24-25-26-27(20)18-10-17(16-6-4-15(3)5-7-16)11-19(12-18)30-21(29)23-22(13-28)8-9-22/h4-7,10-12,14,28H,8-9,13H2,1-3H3,(H,23,29).
What are the key properties of [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[1-(hydroxymethyl)cyclopropyl]carbamate?
[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[1-(hydroxymethyl)cyclopropyl]carbamate has a molecular weight of 407.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[1-(hydroxymethyl)cyclopropyl]carbamate is sourced from PubChem (CID 122505965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).