4-(aminomethyl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]benzamide

C20H26N6O — CID 122566237

IUPAC4-(aminomethyl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]benzamide
SMILESCc1nnn(C23CC4CC(CC(NC(=O)c5ccc(CN)cc5)(C4)C2)C3)n1
InChIInChI=1S/C20H26N6O/c1-13-23-25-26(24-13)20-9-15-6-16(10-20)8-19(7-15,12-20)22-18(27)17-4-2-14(11-21)3-5-17/h2-5,15-16H,6-12,21H2,1H3,(H,22,27)
InChIKeyTVUVPQXZFNMQEJ-UHFFFAOYSA-N
MW366.47 g/mol
LogP1.92
Rot. Bonds4

About 4-(aminomethyl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]benzamide

4-(aminomethyl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]benzamide (PubChem CID 122566237) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]benzamide
PubChem CID122566237
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name4-(aminomethyl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]benzamide
SMILESCc1nnn(C23CC4CC(CC(NC(=O)c5ccc(CN)cc5)(C4)C2)C3)n1
InChIInChI=1S/C20H26N6O/c1-13-23-25-26(24-13)20-9-15-6-16(10-20)8-19(7-15,12-20)22-18(27)17-4-2-14(11-21)3-5-17/h2-5,15-16H,6-12,21H2,1H3,(H,22,27)
InChIKeyTVUVPQXZFNMQEJ-UHFFFAOYSA-N
XLogP1.92
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]benzamide?
The IUPAC name of 4-(aminomethyl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]benzamide (CID 122566237) is 4-(aminomethyl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]benzamide?
The canonical SMILES for 4-(aminomethyl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]benzamide is Cc1nnn(C23CC4CC(CC(NC(=O)c5ccc(CN)cc5)(C4)C2)C3)n1.
What is the InChIKey of 4-(aminomethyl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]benzamide?
The InChIKey is TVUVPQXZFNMQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-13-23-25-26(24-13)20-9-15-6-16(10-20)8-19(7-15,12-20)22-18(27)17-4-2-14(11-21)3-5-17/h2-5,15-16H,6-12,21H2,1H3,(H,22,27).
What are the key properties of 4-(aminomethyl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]benzamide?
4-(aminomethyl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]benzamide has a molecular weight of 366.47 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]benzamide is sourced from PubChem (CID 122566237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).