[6-ethyl-2-methyl-4-[N-methyl-4-[2-(2H-tetrazol-5-yl)phenyl]anilino]-3-pyridinyl]-phenylmethanone

C29H26N6O — CID 54140911

IUPAC[6-ethyl-2-methyl-4-[N-methyl-4-[2-(2H-tetrazol-5-yl)phenyl]anilino]-3-pyridinyl]-phenylmethanone
SMILESCCc1cc(N(C)c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)c2ccccc2)c(C)n1
InChIInChI=1S/C29H26N6O/c1-4-22-18-26(27(19(2)30-22)28(36)21-10-6-5-7-11-21)35(3)23-16-14-20(15-17-23)24-12-8-9-13-25(24)29-31-33-34-32-29/h5-18H,4H2,1-3H3,(H,31,32,33,34)
InChIKeyOBADVSTZANXFJL-UHFFFAOYSA-N
MW474.57 g/mol
LogP5.80
Rot. Bonds7

About [6-ethyl-2-methyl-4-[N-methyl-4-[2-(2H-tetrazol-5-yl)phenyl]anilino]-3-pyridinyl]-phenylmethanone

[6-ethyl-2-methyl-4-[N-methyl-4-[2-(2H-tetrazol-5-yl)phenyl]anilino]-3-pyridinyl]-phenylmethanone (PubChem CID 54140911) has the molecular formula C29H26N6O and a molecular weight of 474.57 g/mol. Its IUPAC name is [6-ethyl-2-methyl-4-[N-methyl-4-[2-(2H-tetrazol-5-yl)phenyl]anilino]-3-pyridinyl]-phenylmethanone.

Molecular Properties

Compound Name[6-ethyl-2-methyl-4-[N-methyl-4-[2-(2H-tetrazol-5-yl)phenyl]anilino]-3-pyridinyl]-phenylmethanone
PubChem CID54140911
Molecular FormulaC29H26N6O
Molecular Weight474.57 g/mol
Exact Mass474.22
IUPAC Name[6-ethyl-2-methyl-4-[N-methyl-4-[2-(2H-tetrazol-5-yl)phenyl]anilino]-3-pyridinyl]-phenylmethanone
SMILESCCc1cc(N(C)c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)c2ccccc2)c(C)n1
InChIInChI=1S/C29H26N6O/c1-4-22-18-26(27(19(2)30-22)28(36)21-10-6-5-7-11-21)35(3)23-16-14-20(15-17-23)24-12-8-9-13-25(24)29-31-33-34-32-29/h5-18H,4H2,1-3H3,(H,31,32,33,34)
InChIKeyOBADVSTZANXFJL-UHFFFAOYSA-N
XLogP5.80
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-2,6-diethyl-N-methyl-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyridin-4-amine;hydrochloride
CID 67862650
3-bromo-2,6-diethyl-N-methyl-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyridin-4-amine;hydrochloride
CID 67862107
5-ethyl-7-[N-methyl-4-[2-(2H-tetrazol-5-yl)phenyl]anilino]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 19975930
3-chloro-5-ethyl-N-methyl-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 19975783
5-ethyl-7-N-methyl-7-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
CID 23372849
2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxylic acid
CID 14950487
N-[5-ethyl-7-[N-methyl-4-[2-(2H-tetrazol-5-yl)phenyl]anilino]pyrazolo[1,5-a]pyrimidin-2-yl]-1,1,1-trifluoromethanesulfonamide
CID 54158998
ethyl 6-ethyl-5-methoxy-2-methyl-4-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]pyridine-3-carboxylate
CID 174296805
2,6-diethyl-4-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methoxy]pyridine-3-carboxylic acid
CID 57197947
2,5,6-trimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyridine-3-carboxylic acid;hydrochloride
CID 67909695
3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid
CID 54108331
3-methoxy-2,6-dimethyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyridine
CID 151578231

Frequently Asked Questions

What is the IUPAC name of [6-ethyl-2-methyl-4-[N-methyl-4-[2-(2H-tetrazol-5-yl)phenyl]anilino]-3-pyridinyl]-phenylmethanone?
The IUPAC name of [6-ethyl-2-methyl-4-[N-methyl-4-[2-(2H-tetrazol-5-yl)phenyl]anilino]-3-pyridinyl]-phenylmethanone (CID 54140911) is [6-ethyl-2-methyl-4-[N-methyl-4-[2-(2H-tetrazol-5-yl)phenyl]anilino]-3-pyridinyl]-phenylmethanone.
What is the SMILES notation for [6-ethyl-2-methyl-4-[N-methyl-4-[2-(2H-tetrazol-5-yl)phenyl]anilino]-3-pyridinyl]-phenylmethanone?
The canonical SMILES for [6-ethyl-2-methyl-4-[N-methyl-4-[2-(2H-tetrazol-5-yl)phenyl]anilino]-3-pyridinyl]-phenylmethanone is CCc1cc(N(C)c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)c2ccccc2)c(C)n1.
What is the InChIKey of [6-ethyl-2-methyl-4-[N-methyl-4-[2-(2H-tetrazol-5-yl)phenyl]anilino]-3-pyridinyl]-phenylmethanone?
The InChIKey is OBADVSTZANXFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O/c1-4-22-18-26(27(19(2)30-22)28(36)21-10-6-5-7-11-21)35(3)23-16-14-20(15-17-23)24-12-8-9-13-25(24)29-31-33-34-32-29/h5-18H,4H2,1-3H3,(H,31,32,33,34).
What are the key properties of [6-ethyl-2-methyl-4-[N-methyl-4-[2-(2H-tetrazol-5-yl)phenyl]anilino]-3-pyridinyl]-phenylmethanone?
[6-ethyl-2-methyl-4-[N-methyl-4-[2-(2H-tetrazol-5-yl)phenyl]anilino]-3-pyridinyl]-phenylmethanone has a molecular weight of 474.57 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethyl-2-methyl-4-[N-methyl-4-[2-(2H-tetrazol-5-yl)phenyl]anilino]-3-pyridinyl]-phenylmethanone is sourced from PubChem (CID 54140911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).