N-[(2R)-2-[1-[(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]butan-2-yl]aniline

C24H29Cl2N5 — CID 7153246

IUPACN-[(2R)-2-[1-[(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]butan-2-yl]aniline
SMILESCC[C@@](C)(Nc1ccccc1)c1nnnn1[C@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C
InChIInChI=1S/C24H29Cl2N5/c1-6-24(5,27-19-10-8-7-9-11-19)22-28-29-30-31(22)21(23(2,3)4)15-13-17-12-14-18(25)16-20(17)26/h7-16,21,27H,6H2,1-5H3/b15-13+/t21-,24-/m1/s1
InChIKeyVDSFWQWQNAURBC-AINYZZLYSA-N
MW458.44 g/mol
LogP7.02
Rot. Bonds7

About N-[(2R)-2-[1-[(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]butan-2-yl]aniline

N-[(2R)-2-[1-[(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]butan-2-yl]aniline (PubChem CID 7153246) has the molecular formula C24H29Cl2N5 and a molecular weight of 458.44 g/mol. Its IUPAC name is N-[(2R)-2-[1-[(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]butan-2-yl]aniline.

Molecular Properties

Compound NameN-[(2R)-2-[1-[(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]butan-2-yl]aniline
PubChem CID7153246
Molecular FormulaC24H29Cl2N5
Molecular Weight458.44 g/mol
Exact Mass457.18
IUPAC NameN-[(2R)-2-[1-[(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]butan-2-yl]aniline
SMILESCC[C@@](C)(Nc1ccccc1)c1nnnn1[C@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C
InChIInChI=1S/C24H29Cl2N5/c1-6-24(5,27-19-10-8-7-9-11-19)22-28-29-30-31(22)21(23(2,3)4)15-13-17-12-14-18(25)16-20(17)26/h7-16,21,27H,6H2,1-5H3/b15-13+/t21-,24-/m1/s1
InChIKeyVDSFWQWQNAURBC-AINYZZLYSA-N
XLogP7.02
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[1-[(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]butan-2-yl]aniline?
The IUPAC name of N-[(2R)-2-[1-[(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]butan-2-yl]aniline (CID 7153246) is N-[(2R)-2-[1-[(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]butan-2-yl]aniline.
What is the SMILES notation for N-[(2R)-2-[1-[(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]butan-2-yl]aniline?
The canonical SMILES for N-[(2R)-2-[1-[(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]butan-2-yl]aniline is CC[C@@](C)(Nc1ccccc1)c1nnnn1[C@H](/C=C/c1ccc(Cl)cc1Cl)C(C)(C)C.
What is the InChIKey of N-[(2R)-2-[1-[(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]butan-2-yl]aniline?
The InChIKey is VDSFWQWQNAURBC-AINYZZLYSA-N. The full InChI is InChI=1S/C24H29Cl2N5/c1-6-24(5,27-19-10-8-7-9-11-19)22-28-29-30-31(22)21(23(2,3)4)15-13-17-12-14-18(25)16-20(17)26/h7-16,21,27H,6H2,1-5H3/b15-13+/t21-,24-/m1/s1.
What are the key properties of N-[(2R)-2-[1-[(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]butan-2-yl]aniline?
N-[(2R)-2-[1-[(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]butan-2-yl]aniline has a molecular weight of 458.44 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[1-[(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]butan-2-yl]aniline is sourced from PubChem (CID 7153246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).