3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline

C20H25N5O3 — CID 51697954

IUPAC3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline
SMILESCC[C@](C)(Nc1ccc(OC)c(OC)c1)c1nnnn1-c1ccc(OC)cc1
InChIInChI=1S/C20H25N5O3/c1-6-20(2,21-14-7-12-17(27-4)18(13-14)28-5)19-22-23-24-25(19)15-8-10-16(26-3)11-9-15/h7-13,21H,6H2,1-5H3/t20-/m0/s1
InChIKeyVWUSBZQTCPNAFQ-FQEVSTJZSA-N
MW383.45 g/mol
LogP3.43
Rot. Bonds8

About 3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline

3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline (PubChem CID 51697954) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline
PubChem CID51697954
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline
SMILESCC[C@](C)(Nc1ccc(OC)c(OC)c1)c1nnnn1-c1ccc(OC)cc1
InChIInChI=1S/C20H25N5O3/c1-6-20(2,21-14-7-12-17(27-4)18(13-14)28-5)19-22-23-24-25(19)15-8-10-16(26-3)11-9-15/h7-13,21H,6H2,1-5H3/t20-/m0/s1
InChIKeyVWUSBZQTCPNAFQ-FQEVSTJZSA-N
XLogP3.43
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline?
The IUPAC name of 3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline (CID 51697954) is 3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline.
What is the SMILES notation for 3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline?
The canonical SMILES for 3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline is CC[C@](C)(Nc1ccc(OC)c(OC)c1)c1nnnn1-c1ccc(OC)cc1.
What is the InChIKey of 3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline?
The InChIKey is VWUSBZQTCPNAFQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-6-20(2,21-14-7-12-17(27-4)18(13-14)28-5)19-22-23-24-25(19)15-8-10-16(26-3)11-9-15/h7-13,21H,6H2,1-5H3/t20-/m0/s1.
What are the key properties of 3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline?
3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline has a molecular weight of 383.45 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline is sourced from PubChem (CID 51697954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).