2-butoxy-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]benzamide

C21H31NO4 — CID 91774099

IUPAC2-butoxy-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]benzamide
SMILESCCCCOc1ccccc1C(=O)N[C@H]1CCOC[C@H]1C1CCOCC1
InChIInChI=1S/C21H31NO4/c1-2-3-11-26-20-7-5-4-6-17(20)21(23)22-19-10-14-25-15-18(19)16-8-12-24-13-9-16/h4-7,16,18-19H,2-3,8-15H2,1H3,(H,22,23)/t18-,19-/m0/s1
InChIKeyAJQWJYRXDJUXKR-OALUTQOASA-N
MW361.48 g/mol
LogP3.43
Rot. Bonds7

About 2-butoxy-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]benzamide

2-butoxy-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]benzamide (PubChem CID 91774099) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 2-butoxy-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]benzamide.

Molecular Properties

Compound Name2-butoxy-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]benzamide
PubChem CID91774099
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name2-butoxy-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]benzamide
SMILESCCCCOc1ccccc1C(=O)N[C@H]1CCOC[C@H]1C1CCOCC1
InChIInChI=1S/C21H31NO4/c1-2-3-11-26-20-7-5-4-6-17(20)21(23)22-19-10-14-25-15-18(19)16-8-12-24-13-9-16/h4-7,16,18-19H,2-3,8-15H2,1H3,(H,22,23)/t18-,19-/m0/s1
InChIKeyAJQWJYRXDJUXKR-OALUTQOASA-N
XLogP3.43
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N-[(3S,4R)-3-hydroxyoxan-4-yl]benzamide
CID 91765639
2,4-dimethoxy-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]benzamide
CID 91794863
2-methyl-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]-1-benzofuran-7-carboxamide
CID 91776897
N-[(3R,4R)-3-(oxan-4-yl)oxan-4-yl]naphthalene-2-carboxamide
CID 133265512
5-ethyl-N-[(3R,4R)-3-(oxan-4-yl)oxan-4-yl]-1H-pyrrole-2-carboxamide
CID 133265741
2-(2-methoxyphenoxy)-2-methyl-N-[(3R,4R)-3-(oxan-4-yl)oxan-4-yl]propanamide
CID 133265711
2-(2-methoxyphenoxy)-2-methyl-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]propanamide
CID 91760027
N-[(3R,4R)-4-methoxyoxan-3-yl]-2-phenylmethoxybenzamide
CID 91767554
3-hydroxy-4-methoxy-N-[(3R,4R)-3-(oxan-4-yl)oxan-4-yl]benzamide
CID 133265575
2-butoxy-N-[8-[(2-butoxybenzoyl)amino]octyl]benzamide
CID 17233378
2-pentoxybenzohydrazide
CID 54793215
2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide
CID 4941482

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]benzamide?
The IUPAC name of 2-butoxy-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]benzamide (CID 91774099) is 2-butoxy-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]benzamide.
What is the SMILES notation for 2-butoxy-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]benzamide?
The canonical SMILES for 2-butoxy-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]benzamide is CCCCOc1ccccc1C(=O)N[C@H]1CCOC[C@H]1C1CCOCC1.
What is the InChIKey of 2-butoxy-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]benzamide?
The InChIKey is AJQWJYRXDJUXKR-OALUTQOASA-N. The full InChI is InChI=1S/C21H31NO4/c1-2-3-11-26-20-7-5-4-6-17(20)21(23)22-19-10-14-25-15-18(19)16-8-12-24-13-9-16/h4-7,16,18-19H,2-3,8-15H2,1H3,(H,22,23)/t18-,19-/m0/s1.
What are the key properties of 2-butoxy-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]benzamide?
2-butoxy-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]benzamide has a molecular weight of 361.48 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[(3S,4S)-3-(oxan-4-yl)oxan-4-yl]benzamide is sourced from PubChem (CID 91774099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).