2-cyclopropyl-N-[3-[2-(3-methylbut-2-enyl)tetrazol-5-yl]phenyl]-4-(pyridin-2-ylmethoxy)aniline

C27H28N6O — CID 146295896

IUPAC2-cyclopropyl-N-[3-[2-(3-methylbut-2-enyl)tetrazol-5-yl]phenyl]-4-(pyridin-2-ylmethoxy)aniline
SMILESCC(C)=CCn1nnc(-c2cccc(Nc3ccc(OCc4ccccn4)cc3C3CC3)c2)n1
InChIInChI=1S/C27H28N6O/c1-19(2)13-15-33-31-27(30-32-33)21-6-5-8-22(16-21)29-26-12-11-24(17-25(26)20-9-10-20)34-18-23-7-3-4-14-28-23/h3-8,11-14,16-17,20,29H,9-10,15,18H2,1-2H3
InChIKeyASKARMPXDYQDNU-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.90
Rot. Bonds9

About 2-cyclopropyl-N-[3-[2-(3-methylbut-2-enyl)tetrazol-5-yl]phenyl]-4-(pyridin-2-ylmethoxy)aniline

2-cyclopropyl-N-[3-[2-(3-methylbut-2-enyl)tetrazol-5-yl]phenyl]-4-(pyridin-2-ylmethoxy)aniline (PubChem CID 146295896) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-cyclopropyl-N-[3-[2-(3-methylbut-2-enyl)tetrazol-5-yl]phenyl]-4-(pyridin-2-ylmethoxy)aniline.

Molecular Properties

Compound Name2-cyclopropyl-N-[3-[2-(3-methylbut-2-enyl)tetrazol-5-yl]phenyl]-4-(pyridin-2-ylmethoxy)aniline
PubChem CID146295896
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name2-cyclopropyl-N-[3-[2-(3-methylbut-2-enyl)tetrazol-5-yl]phenyl]-4-(pyridin-2-ylmethoxy)aniline
SMILESCC(C)=CCn1nnc(-c2cccc(Nc3ccc(OCc4ccccn4)cc3C3CC3)c2)n1
InChIInChI=1S/C27H28N6O/c1-19(2)13-15-33-31-27(30-32-33)21-6-5-8-22(16-21)29-26-12-11-24(17-25(26)20-9-10-20)34-18-23-7-3-4-14-28-23/h3-8,11-14,16-17,20,29H,9-10,15,18H2,1-2H3
InChIKeyASKARMPXDYQDNU-UHFFFAOYSA-N
XLogP5.90
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-cyclopropyl-4-(pyridin-2-ylmethoxy)anilino]phenol;molecular hydrogen;prop-1-ene;sulfane
CID 153391654
2-cyclopropyl-N-[3-[5-(3-methylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-(pyridin-2-ylmethoxy)aniline
CID 146301557
N-[3-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-cyclopropyl-4-(pyridin-2-ylmethoxy)aniline
CID 146295965
2-[2-cyclopropyl-4-(pyridin-2-ylmethoxy)anilino]-N-(3-methylbutyl)benzamide
CID 146295816
1-[3-[2-methyl-4-(pyridin-2-ylmethoxy)anilino]phenyl]-2-(oxetan-3-yl)ethanone
CID 158035478
5-(3-cyclohexylpropoxy)-N-[2-cyclopropyl-4-(pyridin-2-ylmethoxy)phenyl]pyridin-3-amine;N-[3-(3-cyclohexylpropoxy)phenyl]-2-(3,6-dihydro-2H-pyran-4-yl)-4-phenylmethoxyaniline;N-[3-(3-cyclohexylpropoxy)phenyl]-2-(oxan-4-yl)-4-phenylmethoxyaniline;N-[2-(3-cyclohexylpropylsulfanyl)phenyl]-2-cyclopropyl-4-phenylmethoxyaniline;2-cyclopropyl-N-[3-[2-(cyclopropylmethyl)tetrazol-5-yl]phenyl]-4-(pyridin-2-ylmethoxy)aniline;2-fluoro-5-[4-phenylmethoxy-2-(trifluoromethyl)anilino]benzamide
CID 161460502
4-[3-[2-(3-cyclohexylpropyl)tetrazol-5-yl]anilino]-3-cyclopropyl-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
CID 146295671
N-(2-cyclopentylethyl)-3-[2-cyclopropyl-4-(pyridin-4-ylmethoxy)anilino]benzamide
CID 146295815
4-cyclopentyl-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]butan-1-one
CID 158534740
2-[(5-phenyltetrazol-2-yl)methyl]pyridine
CID 134010962
3-(3-methyloxetan-3-yl)-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]propan-1-one
CID 158035479
N-[3-(pyridin-2-ylmethoxy)phenyl]piperidine-2-carboxamide
CID 119846086

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[3-[2-(3-methylbut-2-enyl)tetrazol-5-yl]phenyl]-4-(pyridin-2-ylmethoxy)aniline?
The IUPAC name of 2-cyclopropyl-N-[3-[2-(3-methylbut-2-enyl)tetrazol-5-yl]phenyl]-4-(pyridin-2-ylmethoxy)aniline (CID 146295896) is 2-cyclopropyl-N-[3-[2-(3-methylbut-2-enyl)tetrazol-5-yl]phenyl]-4-(pyridin-2-ylmethoxy)aniline.
What is the SMILES notation for 2-cyclopropyl-N-[3-[2-(3-methylbut-2-enyl)tetrazol-5-yl]phenyl]-4-(pyridin-2-ylmethoxy)aniline?
The canonical SMILES for 2-cyclopropyl-N-[3-[2-(3-methylbut-2-enyl)tetrazol-5-yl]phenyl]-4-(pyridin-2-ylmethoxy)aniline is CC(C)=CCn1nnc(-c2cccc(Nc3ccc(OCc4ccccn4)cc3C3CC3)c2)n1.
What is the InChIKey of 2-cyclopropyl-N-[3-[2-(3-methylbut-2-enyl)tetrazol-5-yl]phenyl]-4-(pyridin-2-ylmethoxy)aniline?
The InChIKey is ASKARMPXDYQDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-19(2)13-15-33-31-27(30-32-33)21-6-5-8-22(16-21)29-26-12-11-24(17-25(26)20-9-10-20)34-18-23-7-3-4-14-28-23/h3-8,11-14,16-17,20,29H,9-10,15,18H2,1-2H3.
What are the key properties of 2-cyclopropyl-N-[3-[2-(3-methylbut-2-enyl)tetrazol-5-yl]phenyl]-4-(pyridin-2-ylmethoxy)aniline?
2-cyclopropyl-N-[3-[2-(3-methylbut-2-enyl)tetrazol-5-yl]phenyl]-4-(pyridin-2-ylmethoxy)aniline has a molecular weight of 452.56 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[3-[2-(3-methylbut-2-enyl)tetrazol-5-yl]phenyl]-4-(pyridin-2-ylmethoxy)aniline is sourced from PubChem (CID 146295896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).