N-(4-tert-butylphenyl)-N'-quinolin-8-ylpropanediamide

C22H23N3O2 — CID 108954735

IUPACN-(4-tert-butylphenyl)-N'-quinolin-8-ylpropanediamide
SMILESCC(C)(C)c1ccc(NC(=O)CC(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C22H23N3O2/c1-22(2,3)16-9-11-17(12-10-16)24-19(26)14-20(27)25-18-8-4-6-15-7-5-13-23-21(15)18/h4-13H,14H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyBMNZWYUZDAGPMJ-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.50
Rot. Bonds4

About N-(4-tert-butylphenyl)-N'-quinolin-8-ylpropanediamide

N-(4-tert-butylphenyl)-N'-quinolin-8-ylpropanediamide (PubChem CID 108954735) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N'-quinolin-8-ylpropanediamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N'-quinolin-8-ylpropanediamide
PubChem CID108954735
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC NameN-(4-tert-butylphenyl)-N'-quinolin-8-ylpropanediamide
SMILESCC(C)(C)c1ccc(NC(=O)CC(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C22H23N3O2/c1-22(2,3)16-9-11-17(12-10-16)24-19(26)14-20(27)25-18-8-4-6-15-7-5-13-23-21(15)18/h4-13H,14H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyBMNZWYUZDAGPMJ-UHFFFAOYSA-N
XLogP4.50
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butylphenyl)-2-(quinolin-8-ylamino)acetamide
CID 109008347
methyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate
CID 108956372
N'-quinolin-8-yl-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956077
N-(3,4-dimethoxyphenyl)-N'-quinolin-8-ylpropanediamide
CID 108956009
N-quinolin-8-ylhex-3-enamide
CID 151663814
N-quinolin-8-yl-N'-(3,4,5-trimethoxyphenyl)propanediamide
CID 108956737
methyl 3-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate
CID 108956340
N-hydroxy-3,3,5,5-tetramethyl-N'-[4-(quinolin-8-ylcarbamoyl)phenyl]heptanediamide
CID 88890911
2,2-dimethyl-N-[2-oxo-2-(quinolin-8-ylamino)ethyl]propanamide
CID 17424107
2-fluoro-N-quinolin-8-ylacetamide
CID 175257606
N-(4-methoxyphenyl)-2-[(R)-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfinyl]acetamide
CID 51552903
N-(4-tert-butylphenyl)-N'-(2-methylphenyl)propanediamide
CID 108952923

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N'-quinolin-8-ylpropanediamide?
The IUPAC name of N-(4-tert-butylphenyl)-N'-quinolin-8-ylpropanediamide (CID 108954735) is N-(4-tert-butylphenyl)-N'-quinolin-8-ylpropanediamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N'-quinolin-8-ylpropanediamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N'-quinolin-8-ylpropanediamide is CC(C)(C)c1ccc(NC(=O)CC(=O)Nc2cccc3cccnc23)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N'-quinolin-8-ylpropanediamide?
The InChIKey is BMNZWYUZDAGPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-22(2,3)16-9-11-17(12-10-16)24-19(26)14-20(27)25-18-8-4-6-15-7-5-13-23-21(15)18/h4-13H,14H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-(4-tert-butylphenyl)-N'-quinolin-8-ylpropanediamide?
N-(4-tert-butylphenyl)-N'-quinolin-8-ylpropanediamide has a molecular weight of 361.45 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N'-quinolin-8-ylpropanediamide is sourced from PubChem (CID 108954735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).