2-methoxy-N-methyl-N-[(2S)-4-oxo-2-phenylbutyl]-5-(tetrazol-1-yl)benzamide

C20H21N5O3 — CID 21311278

IUPAC2-methoxy-N-methyl-N-[(2S)-4-oxo-2-phenylbutyl]-5-(tetrazol-1-yl)benzamide
SMILESCOc1ccc(-n2cnnn2)cc1C(=O)N(C)C[C@@H](CC=O)c1ccccc1
InChIInChI=1S/C20H21N5O3/c1-24(13-16(10-11-26)15-6-4-3-5-7-15)20(27)18-12-17(8-9-19(18)28-2)25-14-21-22-23-25/h3-9,11-12,14,16H,10,13H2,1-2H3/t16-/m1/s1
InChIKeyCDPYSRCWXDFHBW-MRXNPFEDSA-N
MW379.42 g/mol
LogP2.12
Rot. Bonds8

About 2-methoxy-N-methyl-N-[(2S)-4-oxo-2-phenylbutyl]-5-(tetrazol-1-yl)benzamide

2-methoxy-N-methyl-N-[(2S)-4-oxo-2-phenylbutyl]-5-(tetrazol-1-yl)benzamide (PubChem CID 21311278) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-methoxy-N-methyl-N-[(2S)-4-oxo-2-phenylbutyl]-5-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound Name2-methoxy-N-methyl-N-[(2S)-4-oxo-2-phenylbutyl]-5-(tetrazol-1-yl)benzamide
PubChem CID21311278
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-methoxy-N-methyl-N-[(2S)-4-oxo-2-phenylbutyl]-5-(tetrazol-1-yl)benzamide
SMILESCOc1ccc(-n2cnnn2)cc1C(=O)N(C)C[C@@H](CC=O)c1ccccc1
InChIInChI=1S/C20H21N5O3/c1-24(13-16(10-11-26)15-6-4-3-5-7-15)20(27)18-12-17(8-9-19(18)28-2)25-14-21-22-23-25/h3-9,11-12,14,16H,10,13H2,1-2H3/t16-/m1/s1
InChIKeyCDPYSRCWXDFHBW-MRXNPFEDSA-N
XLogP2.12
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-methyl-N-[(2S)-4-oxo-2-phenylbutyl]-5-(tetrazol-1-yl)benzamide?
The IUPAC name of 2-methoxy-N-methyl-N-[(2S)-4-oxo-2-phenylbutyl]-5-(tetrazol-1-yl)benzamide (CID 21311278) is 2-methoxy-N-methyl-N-[(2S)-4-oxo-2-phenylbutyl]-5-(tetrazol-1-yl)benzamide.
What is the SMILES notation for 2-methoxy-N-methyl-N-[(2S)-4-oxo-2-phenylbutyl]-5-(tetrazol-1-yl)benzamide?
The canonical SMILES for 2-methoxy-N-methyl-N-[(2S)-4-oxo-2-phenylbutyl]-5-(tetrazol-1-yl)benzamide is COc1ccc(-n2cnnn2)cc1C(=O)N(C)C[C@@H](CC=O)c1ccccc1.
What is the InChIKey of 2-methoxy-N-methyl-N-[(2S)-4-oxo-2-phenylbutyl]-5-(tetrazol-1-yl)benzamide?
The InChIKey is CDPYSRCWXDFHBW-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-24(13-16(10-11-26)15-6-4-3-5-7-15)20(27)18-12-17(8-9-19(18)28-2)25-14-21-22-23-25/h3-9,11-12,14,16H,10,13H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-methoxy-N-methyl-N-[(2S)-4-oxo-2-phenylbutyl]-5-(tetrazol-1-yl)benzamide?
2-methoxy-N-methyl-N-[(2S)-4-oxo-2-phenylbutyl]-5-(tetrazol-1-yl)benzamide has a molecular weight of 379.42 g/mol, XLogP of 2.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-methyl-N-[(2S)-4-oxo-2-phenylbutyl]-5-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 21311278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).