3-[[1-(1-cyclopropyltetrazol-5-yl)ethylamino]methyl]-N-phenylbenzamide

C20H22N6O — CID 119047414

IUPAC3-[[1-(1-cyclopropyltetrazol-5-yl)ethylamino]methyl]-N-phenylbenzamide
SMILESCC(NCc1cccc(C(=O)Nc2ccccc2)c1)c1nnnn1C1CC1
InChIInChI=1S/C20H22N6O/c1-14(19-23-24-25-26(19)18-10-11-18)21-13-15-6-5-7-16(12-15)20(27)22-17-8-3-2-4-9-17/h2-9,12,14,18,21H,10-11,13H2,1H3,(H,22,27)
InChIKeyQXSLMXSRLHUJSZ-UHFFFAOYSA-N
MW362.44 g/mol
LogP3.11
Rot. Bonds7

About 3-[[1-(1-cyclopropyltetrazol-5-yl)ethylamino]methyl]-N-phenylbenzamide

3-[[1-(1-cyclopropyltetrazol-5-yl)ethylamino]methyl]-N-phenylbenzamide (PubChem CID 119047414) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 3-[[1-(1-cyclopropyltetrazol-5-yl)ethylamino]methyl]-N-phenylbenzamide.

Molecular Properties

Compound Name3-[[1-(1-cyclopropyltetrazol-5-yl)ethylamino]methyl]-N-phenylbenzamide
PubChem CID119047414
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name3-[[1-(1-cyclopropyltetrazol-5-yl)ethylamino]methyl]-N-phenylbenzamide
SMILESCC(NCc1cccc(C(=O)Nc2ccccc2)c1)c1nnnn1C1CC1
InChIInChI=1S/C20H22N6O/c1-14(19-23-24-25-26(19)18-10-11-18)21-13-15-6-5-7-16(12-15)20(27)22-17-8-3-2-4-9-17/h2-9,12,14,18,21H,10-11,13H2,1H3,(H,22,27)
InChIKeyQXSLMXSRLHUJSZ-UHFFFAOYSA-N
XLogP3.11
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-cyclopropyltetrazol-5-yl)ethylamino]methyl]-N-phenylbenzamide?
The IUPAC name of 3-[[1-(1-cyclopropyltetrazol-5-yl)ethylamino]methyl]-N-phenylbenzamide (CID 119047414) is 3-[[1-(1-cyclopropyltetrazol-5-yl)ethylamino]methyl]-N-phenylbenzamide.
What is the SMILES notation for 3-[[1-(1-cyclopropyltetrazol-5-yl)ethylamino]methyl]-N-phenylbenzamide?
The canonical SMILES for 3-[[1-(1-cyclopropyltetrazol-5-yl)ethylamino]methyl]-N-phenylbenzamide is CC(NCc1cccc(C(=O)Nc2ccccc2)c1)c1nnnn1C1CC1.
What is the InChIKey of 3-[[1-(1-cyclopropyltetrazol-5-yl)ethylamino]methyl]-N-phenylbenzamide?
The InChIKey is QXSLMXSRLHUJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-14(19-23-24-25-26(19)18-10-11-18)21-13-15-6-5-7-16(12-15)20(27)22-17-8-3-2-4-9-17/h2-9,12,14,18,21H,10-11,13H2,1H3,(H,22,27).
What are the key properties of 3-[[1-(1-cyclopropyltetrazol-5-yl)ethylamino]methyl]-N-phenylbenzamide?
3-[[1-(1-cyclopropyltetrazol-5-yl)ethylamino]methyl]-N-phenylbenzamide has a molecular weight of 362.44 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-cyclopropyltetrazol-5-yl)ethylamino]methyl]-N-phenylbenzamide is sourced from PubChem (CID 119047414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).