4-tert-butyl-N-[3-[2-methyl-5-(tetrazol-1-yl)anilino]-3-oxopropyl]benzamide

C22H26N6O2 — CID 55780761

IUPAC4-tert-butyl-N-[3-[2-methyl-5-(tetrazol-1-yl)anilino]-3-oxopropyl]benzamide
SMILESCc1ccc(-n2cnnn2)cc1NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26N6O2/c1-15-5-10-18(28-14-24-26-27-28)13-19(15)25-20(29)11-12-23-21(30)16-6-8-17(9-7-16)22(2,3)4/h5-10,13-14H,11-12H2,1-4H3,(H,23,30)(H,25,29)
InChIKeyUGUOVRMLNPCYTJ-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.03
Rot. Bonds6

About 4-tert-butyl-N-[3-[2-methyl-5-(tetrazol-1-yl)anilino]-3-oxopropyl]benzamide

4-tert-butyl-N-[3-[2-methyl-5-(tetrazol-1-yl)anilino]-3-oxopropyl]benzamide (PubChem CID 55780761) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[2-methyl-5-(tetrazol-1-yl)anilino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[2-methyl-5-(tetrazol-1-yl)anilino]-3-oxopropyl]benzamide
PubChem CID55780761
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name4-tert-butyl-N-[3-[2-methyl-5-(tetrazol-1-yl)anilino]-3-oxopropyl]benzamide
SMILESCc1ccc(-n2cnnn2)cc1NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26N6O2/c1-15-5-10-18(28-14-24-26-27-28)13-19(15)25-20(29)11-12-23-21(30)16-6-8-17(9-7-16)22(2,3)4/h5-10,13-14H,11-12H2,1-4H3,(H,23,30)(H,25,29)
InChIKeyUGUOVRMLNPCYTJ-UHFFFAOYSA-N
XLogP3.03
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-tert-butyl-1-N-[2-methyl-5-(tetrazol-1-yl)phenyl]benzene-1,4-dicarboxamide
CID 48857945
2-(tert-butylamino)-N-[2-methyl-5-(tetrazol-1-yl)phenyl]acetamide
CID 78923820
5-hydroxy-N-[2-methyl-5-(tetrazol-1-yl)phenyl]pentanamide
CID 79198857
N-[3-[2-fluoro-5-(tetrazol-1-yl)anilino]-3-oxopropyl]benzamide
CID 55812157
N-[2-methyl-5-(tetrazol-1-yl)phenyl]benzamide
CID 60789520
N-[2-methyl-5-(tetrazol-1-yl)phenyl]-2-(prop-2-enylamino)acetamide
CID 79285286
3-(2,4-dichlorophenyl)-N-[2-methyl-5-(tetrazol-1-yl)phenyl]propanamide
CID 55780794
4-tert-butyl-N-[2-[[4-(tetrazol-1-yl)benzoyl]amino]phenyl]benzamide
CID 31971288
4-tert-butyl-N-[3-(2,3-dimethylanilino)-3-oxopropyl]benzamide
CID 7946952
N-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 47047461
N-[2-methyl-4-(tetrazol-1-yl)phenyl]propanamide
CID 865674
4-tert-butyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]benzamide
CID 855944

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[2-methyl-5-(tetrazol-1-yl)anilino]-3-oxopropyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[2-methyl-5-(tetrazol-1-yl)anilino]-3-oxopropyl]benzamide (CID 55780761) is 4-tert-butyl-N-[3-[2-methyl-5-(tetrazol-1-yl)anilino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[2-methyl-5-(tetrazol-1-yl)anilino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[2-methyl-5-(tetrazol-1-yl)anilino]-3-oxopropyl]benzamide is Cc1ccc(-n2cnnn2)cc1NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[2-methyl-5-(tetrazol-1-yl)anilino]-3-oxopropyl]benzamide?
The InChIKey is UGUOVRMLNPCYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-15-5-10-18(28-14-24-26-27-28)13-19(15)25-20(29)11-12-23-21(30)16-6-8-17(9-7-16)22(2,3)4/h5-10,13-14H,11-12H2,1-4H3,(H,23,30)(H,25,29).
What are the key properties of 4-tert-butyl-N-[3-[2-methyl-5-(tetrazol-1-yl)anilino]-3-oxopropyl]benzamide?
4-tert-butyl-N-[3-[2-methyl-5-(tetrazol-1-yl)anilino]-3-oxopropyl]benzamide has a molecular weight of 406.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[2-methyl-5-(tetrazol-1-yl)anilino]-3-oxopropyl]benzamide is sourced from PubChem (CID 55780761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).