N-[[3-methoxy-4-(7-methyloctoxy)phenyl]methyl]-3-[4-(2-methylpropyl)phenyl]-2-oxobutanamide

C31H45NO4 — CID 46941170

IUPACN-[[3-methoxy-4-(7-methyloctoxy)phenyl]methyl]-3-[4-(2-methylpropyl)phenyl]-2-oxobutanamide
SMILESCOc1cc(CNC(=O)C(=O)C(C)c2ccc(CC(C)C)cc2)ccc1OCCCCCCC(C)C
InChIInChI=1S/C31H45NO4/c1-22(2)11-9-7-8-10-18-36-28-17-14-26(20-29(28)35-6)21-32-31(34)30(33)24(5)27-15-12-25(13-16-27)19-23(3)4/h12-17,20,22-24H,7-11,18-19,21H2,1-6H3,(H,32,34)
InChIKeyVANHLEAUOVIGHI-UHFFFAOYSA-N
MW495.70 g/mol
LogP6.87
Rot. Bonds16

About N-[[3-methoxy-4-(7-methyloctoxy)phenyl]methyl]-3-[4-(2-methylpropyl)phenyl]-2-oxobutanamide

N-[[3-methoxy-4-(7-methyloctoxy)phenyl]methyl]-3-[4-(2-methylpropyl)phenyl]-2-oxobutanamide (PubChem CID 46941170) has the molecular formula C31H45NO4 and a molecular weight of 495.70 g/mol. Its IUPAC name is N-[[3-methoxy-4-(7-methyloctoxy)phenyl]methyl]-3-[4-(2-methylpropyl)phenyl]-2-oxobutanamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-(7-methyloctoxy)phenyl]methyl]-3-[4-(2-methylpropyl)phenyl]-2-oxobutanamide
PubChem CID46941170
Molecular FormulaC31H45NO4
Molecular Weight495.70 g/mol
Exact Mass495.33
IUPAC NameN-[[3-methoxy-4-(7-methyloctoxy)phenyl]methyl]-3-[4-(2-methylpropyl)phenyl]-2-oxobutanamide
SMILESCOc1cc(CNC(=O)C(=O)C(C)c2ccc(CC(C)C)cc2)ccc1OCCCCCCC(C)C
InChIInChI=1S/C31H45NO4/c1-22(2)11-9-7-8-10-18-36-28-17-14-26(20-29(28)35-6)21-32-31(34)30(33)24(5)27-15-12-25(13-16-27)19-23(3)4/h12-17,20,22-24H,7-11,18-19,21H2,1-6H3,(H,32,34)
InChIKeyVANHLEAUOVIGHI-UHFFFAOYSA-N
XLogP6.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-methoxy-4-(7-methyloctoxy)phenyl]methyl]-3-(6-methoxynaphthalen-2-yl)-2-oxobutanamide
CID 46941169
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylacetamide
CID 54776536
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea
CID 38221992
(2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-[4-(2-methylpropyl)phenyl]-4-oxo-2-propan-2-ylhexanamide
CID 147631717
[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate
CID 91715808
[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenoxy]methyl hydrogen sulfite
CID 145358690
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(2-methylphenyl)acetamide
CID 54776657
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
1-[4-methoxy-3-(4-methylpentoxy)phenyl]-N-methylmethanamine
CID 83152802
2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119284589
(2S)-2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]-4-methylpentanamide
CID 119714660
2-cyclopentyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]acetamide
CID 54786541

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(7-methyloctoxy)phenyl]methyl]-3-[4-(2-methylpropyl)phenyl]-2-oxobutanamide?
The IUPAC name of N-[[3-methoxy-4-(7-methyloctoxy)phenyl]methyl]-3-[4-(2-methylpropyl)phenyl]-2-oxobutanamide (CID 46941170) is N-[[3-methoxy-4-(7-methyloctoxy)phenyl]methyl]-3-[4-(2-methylpropyl)phenyl]-2-oxobutanamide.
What is the SMILES notation for N-[[3-methoxy-4-(7-methyloctoxy)phenyl]methyl]-3-[4-(2-methylpropyl)phenyl]-2-oxobutanamide?
The canonical SMILES for N-[[3-methoxy-4-(7-methyloctoxy)phenyl]methyl]-3-[4-(2-methylpropyl)phenyl]-2-oxobutanamide is COc1cc(CNC(=O)C(=O)C(C)c2ccc(CC(C)C)cc2)ccc1OCCCCCCC(C)C.
What is the InChIKey of N-[[3-methoxy-4-(7-methyloctoxy)phenyl]methyl]-3-[4-(2-methylpropyl)phenyl]-2-oxobutanamide?
The InChIKey is VANHLEAUOVIGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO4/c1-22(2)11-9-7-8-10-18-36-28-17-14-26(20-29(28)35-6)21-32-31(34)30(33)24(5)27-15-12-25(13-16-27)19-23(3)4/h12-17,20,22-24H,7-11,18-19,21H2,1-6H3,(H,32,34).
What are the key properties of N-[[3-methoxy-4-(7-methyloctoxy)phenyl]methyl]-3-[4-(2-methylpropyl)phenyl]-2-oxobutanamide?
N-[[3-methoxy-4-(7-methyloctoxy)phenyl]methyl]-3-[4-(2-methylpropyl)phenyl]-2-oxobutanamide has a molecular weight of 495.70 g/mol, XLogP of 6.87, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(7-methyloctoxy)phenyl]methyl]-3-[4-(2-methylpropyl)phenyl]-2-oxobutanamide is sourced from PubChem (CID 46941170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).