4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide

C21H26N4O — CID 51883561

IUPAC4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide
SMILESCC(C)CC[C@H](C)NC(=O)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C21H26N4O/c1-15(2)8-9-16(3)22-21(26)18-12-10-17(11-13-18)14-25-20-7-5-4-6-19(20)23-24-25/h4-7,10-13,15-16H,8-9,14H2,1-3H3,(H,22,26)/t16-/m0/s1
InChIKeyRPJWTZBIPBBSBY-INIZCTEOSA-N
MW350.47 g/mol
LogP4.03
Rot. Bonds7

About 4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide

4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide (PubChem CID 51883561) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide
PubChem CID51883561
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide
SMILESCC(C)CC[C@H](C)NC(=O)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C21H26N4O/c1-15(2)8-9-16(3)22-21(26)18-12-10-17(11-13-18)14-25-20-7-5-4-6-19(20)23-24-25/h4-7,10-13,15-16H,8-9,14H2,1-3H3,(H,22,26)/t16-/m0/s1
InChIKeyRPJWTZBIPBBSBY-INIZCTEOSA-N
XLogP4.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide?
The IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide (CID 51883561) is 4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide.
What is the SMILES notation for 4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide?
The canonical SMILES for 4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide is CC(C)CC[C@H](C)NC(=O)c1ccc(Cn2nnc3ccccc32)cc1.
What is the InChIKey of 4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide?
The InChIKey is RPJWTZBIPBBSBY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4O/c1-15(2)8-9-16(3)22-21(26)18-12-10-17(11-13-18)14-25-20-7-5-4-6-19(20)23-24-25/h4-7,10-13,15-16H,8-9,14H2,1-3H3,(H,22,26)/t16-/m0/s1.
What are the key properties of 4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide?
4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide has a molecular weight of 350.47 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide is sourced from PubChem (CID 51883561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).