2-(4-chlorophenyl)-2-(N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide

C29H29ClN6O3 — CID 3180866

IUPAC2-(4-chlorophenyl)-2-(N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NCC3CCCO3)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C29H29ClN6O3/c1-20-9-11-22(12-10-20)28-32-34-35(33-28)19-26(37)36(24-6-3-2-4-7-24)27(21-13-15-23(30)16-14-21)29(38)31-18-25-8-5-17-39-25/h2-4,6-7,9-16,25,27H,5,8,17-19H2,1H3,(H,31,38)
InChIKeyJRMBIIGCCCXAQF-UHFFFAOYSA-N
MW545.04 g/mol
LogP4.37
Rot. Bonds9

About 2-(4-chlorophenyl)-2-(N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide

2-(4-chlorophenyl)-2-(N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3180866) has the molecular formula C29H29ClN6O3 and a molecular weight of 545.04 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3180866
Molecular FormulaC29H29ClN6O3
Molecular Weight545.04 g/mol
Exact Mass544.20
IUPAC Name2-(4-chlorophenyl)-2-(N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NCC3CCCO3)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C29H29ClN6O3/c1-20-9-11-22(12-10-20)28-32-34-35(33-28)19-26(37)36(24-6-3-2-4-7-24)27(21-13-15-23(30)16-14-21)29(38)31-18-25-8-5-17-39-25/h2-4,6-7,9-16,25,27H,5,8,17-19H2,1H3,(H,31,38)
InChIKeyJRMBIIGCCCXAQF-UHFFFAOYSA-N
XLogP4.37
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.04
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1153972
(2S)-2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98091299
(2S)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98097218
(2S)-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2,3-dimethylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1153957
2-(4-chlorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3180871
2-(4-chlorophenyl)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)acetamide
CID 3180865
(2R)-2-(2,4-dimethyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide
CID 1154104
(2S)-2-(2,4-dimethyl-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide
CID 1154107
2-(N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide
CID 3180910
(2R)-2-[4-(dimethylamino)phenyl]-2-[N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-3-(trifluoromethyl)anilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98097215
(2R)-2-(3-hydroxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1154034
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25312672

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-chlorophenyl)-2-(N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide (CID 3180866) is 2-(4-chlorophenyl)-2-(N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-2-(N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)C(C(=O)NCC3CCCO3)c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is JRMBIIGCCCXAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O3/c1-20-9-11-22(12-10-20)28-32-34-35(33-28)19-26(37)36(24-6-3-2-4-7-24)27(21-13-15-23(30)16-14-21)29(38)31-18-25-8-5-17-39-25/h2-4,6-7,9-16,25,27H,5,8,17-19H2,1H3,(H,31,38).
What are the key properties of 2-(4-chlorophenyl)-2-(N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide?
2-(4-chlorophenyl)-2-(N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 545.04 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3180866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).