2-(3-methylbutoxy)-N-(9H-xanthen-9-yl)propanamide

C21H25NO3 — CID 56547329

IUPAC2-(3-methylbutoxy)-N-(9H-xanthen-9-yl)propanamide
SMILESCC(C)CCOC(C)C(=O)NC1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H25NO3/c1-14(2)12-13-24-15(3)21(23)22-20-16-8-4-6-10-18(16)25-19-11-7-5-9-17(19)20/h4-11,14-15,20H,12-13H2,1-3H3,(H,22,23)
InChIKeyRIVOMHNHODMGQA-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.45
Rot. Bonds6

About 2-(3-methylbutoxy)-N-(9H-xanthen-9-yl)propanamide

2-(3-methylbutoxy)-N-(9H-xanthen-9-yl)propanamide (PubChem CID 56547329) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-(3-methylbutoxy)-N-(9H-xanthen-9-yl)propanamide.

Molecular Properties

Compound Name2-(3-methylbutoxy)-N-(9H-xanthen-9-yl)propanamide
PubChem CID56547329
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name2-(3-methylbutoxy)-N-(9H-xanthen-9-yl)propanamide
SMILESCC(C)CCOC(C)C(=O)NC1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H25NO3/c1-14(2)12-13-24-15(3)21(23)22-20-16-8-4-6-10-18(16)25-19-11-7-5-9-17(19)20/h4-11,14-15,20H,12-13H2,1-3H3,(H,22,23)
InChIKeyRIVOMHNHODMGQA-UHFFFAOYSA-N
XLogP4.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-pentan-2-yl-9H-xanthen-9-amine
CID 43344204
1-[1-(4-bromophenyl)ethyl]-3-(9H-xanthen-9-yl)urea
CID 5305724
(2S)-2-amino-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid
CID 138717560
2-methyl-3-[2-(3-methylbutoxy)propanoylamino]-3-phenylpropanoic acid
CID 119219105
2-methylpropyl 4-(9H-xanthen-9-ylcarbamoyl)piperidine-1-carboxylate
CID 56547669
(2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95282629
1-(9H-xanthen-9-ylamino)propan-2-ol
CID 43499245
N-propan-2-yl-9H-xanthen-9-amine
CID 43344196
3-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)butanamide bromide
CID 24842931
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
CID 4799567
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(3-methylbutoxy)propanamide
CID 111661278
2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride
CID 169438672

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)-N-(9H-xanthen-9-yl)propanamide?
The IUPAC name of 2-(3-methylbutoxy)-N-(9H-xanthen-9-yl)propanamide (CID 56547329) is 2-(3-methylbutoxy)-N-(9H-xanthen-9-yl)propanamide.
What is the SMILES notation for 2-(3-methylbutoxy)-N-(9H-xanthen-9-yl)propanamide?
The canonical SMILES for 2-(3-methylbutoxy)-N-(9H-xanthen-9-yl)propanamide is CC(C)CCOC(C)C(=O)NC1c2ccccc2Oc2ccccc21.
What is the InChIKey of 2-(3-methylbutoxy)-N-(9H-xanthen-9-yl)propanamide?
The InChIKey is RIVOMHNHODMGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-14(2)12-13-24-15(3)21(23)22-20-16-8-4-6-10-18(16)25-19-11-7-5-9-17(19)20/h4-11,14-15,20H,12-13H2,1-3H3,(H,22,23).
What are the key properties of 2-(3-methylbutoxy)-N-(9H-xanthen-9-yl)propanamide?
2-(3-methylbutoxy)-N-(9H-xanthen-9-yl)propanamide has a molecular weight of 339.44 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)-N-(9H-xanthen-9-yl)propanamide is sourced from PubChem (CID 56547329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).