N-[4-(3-methylbutanoylamino)phenyl]quinoline-2-carboxamide

C21H21N3O2 — CID 33027080

IUPACN-[4-(3-methylbutanoylamino)phenyl]quinoline-2-carboxamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C21H21N3O2/c1-14(2)13-20(25)22-16-8-10-17(11-9-16)23-21(26)19-12-7-15-5-3-4-6-18(15)24-19/h3-12,14H,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyVRQVLAQDHSSJKE-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.47
Rot. Bonds5

About N-[4-(3-methylbutanoylamino)phenyl]quinoline-2-carboxamide

N-[4-(3-methylbutanoylamino)phenyl]quinoline-2-carboxamide (PubChem CID 33027080) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[4-(3-methylbutanoylamino)phenyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-methylbutanoylamino)phenyl]quinoline-2-carboxamide
PubChem CID33027080
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC NameN-[4-(3-methylbutanoylamino)phenyl]quinoline-2-carboxamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C21H21N3O2/c1-14(2)13-20(25)22-16-8-10-17(11-9-16)23-21(26)19-12-7-15-5-3-4-6-18(15)24-19/h3-12,14H,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyVRQVLAQDHSSJKE-UHFFFAOYSA-N
XLogP4.47
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)quinoline-2-carboxamide
CID 5112006
N-[4-(3-methylbutanoylamino)phenyl]naphthalene-2-carboxamide
CID 33026876
N-[4-(2-acetamidoethylcarbamoyl)phenyl]quinoline-2-carboxamide
CID 121062115
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]quinoline-2-carboxamide
CID 32937835
N-(5-methylhexan-2-yl)quinoline-2-carboxamide
CID 24554913
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]quinoline-2-carboxamide
CID 55663087
N-(4-hydroxyphenyl)-3-methylbutanamide
CID 836029
N-(4-acetyl-3-methylphenyl)quinoline-2-carboxamide;methane
CID 161338496
N-[(1R)-1-[4-(carbamoylamino)phenyl]ethyl]quinoline-2-carboxamide
CID 94066121
3-methyl-N-[4-(phenylcarbamoylamino)phenyl]butanamide
CID 17193970
N-(6-fluoro-3-pyridinyl)quinoline-2-carboxamide
CID 103789892
1-(4-propan-2-ylphenyl)-3-(quinoline-2-carbonylamino)thiourea
CID 9157805

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylbutanoylamino)phenyl]quinoline-2-carboxamide?
The IUPAC name of N-[4-(3-methylbutanoylamino)phenyl]quinoline-2-carboxamide (CID 33027080) is N-[4-(3-methylbutanoylamino)phenyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[4-(3-methylbutanoylamino)phenyl]quinoline-2-carboxamide?
The canonical SMILES for N-[4-(3-methylbutanoylamino)phenyl]quinoline-2-carboxamide is CC(C)CC(=O)Nc1ccc(NC(=O)c2ccc3ccccc3n2)cc1.
What is the InChIKey of N-[4-(3-methylbutanoylamino)phenyl]quinoline-2-carboxamide?
The InChIKey is VRQVLAQDHSSJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14(2)13-20(25)22-16-8-10-17(11-9-16)23-21(26)19-12-7-15-5-3-4-6-18(15)24-19/h3-12,14H,13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-[4-(3-methylbutanoylamino)phenyl]quinoline-2-carboxamide?
N-[4-(3-methylbutanoylamino)phenyl]quinoline-2-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylbutanoylamino)phenyl]quinoline-2-carboxamide is sourced from PubChem (CID 33027080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).