N-[1-[4-butanoyl-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]formamide

C20H31NO4 — CID 159401337

IUPACN-[1-[4-butanoyl-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]formamide
SMILESCCCC(=O)c1ccc(CC(NC=O)C(C)C)cc1OCCCOC
InChIInChI=1S/C20H31NO4/c1-5-7-19(23)17-9-8-16(12-18(15(2)3)21-14-22)13-20(17)25-11-6-10-24-4/h8-9,13-15,18H,5-7,10-12H2,1-4H3,(H,21,22)
InChIKeyLNJLIVCOCUVXBN-UHFFFAOYSA-N
MW349.47 g/mol
LogP3.40
Rot. Bonds13

About N-[1-[4-butanoyl-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]formamide

N-[1-[4-butanoyl-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]formamide (PubChem CID 159401337) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is N-[1-[4-butanoyl-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]formamide.

Molecular Properties

Compound NameN-[1-[4-butanoyl-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]formamide
PubChem CID159401337
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC NameN-[1-[4-butanoyl-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]formamide
SMILESCCCC(=O)c1ccc(CC(NC=O)C(C)C)cc1OCCCOC
InChIInChI=1S/C20H31NO4/c1-5-7-19(23)17-9-8-16(12-18(15(2)3)21-14-22)13-20(17)25-11-6-10-24-4/h8-9,13-15,18H,5-7,10-12H2,1-4H3,(H,21,22)
InChIKeyLNJLIVCOCUVXBN-UHFFFAOYSA-N
XLogP3.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(3-methoxypropoxy)-4-(4,4,4-trifluorobutanoyl)phenyl]-3-methylbutan-2-yl]formamide
CID 138673063
N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-3-methylbutan-2-yl]formamide
CID 118251690
N-[1-[3-(3-methoxypropoxy)-4-(1,3-thiazol-4-yl)phenyl]-3-methylbutan-2-yl]formamide
CID 169323286
[1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea
CID 123935421
[1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea
CID 123390795
[4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
CID 87503467
methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate
CID 53486195
ethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate
CID 145356356
2-butoxy-4-ethylbenzoic acid
CID 174580616
7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid
CID 67991948
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate
CID 11590225
3-(3-butoxy-4-hydroxyphenyl)-2-methylpropanal
CID 121290461

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-butanoyl-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]formamide?
The IUPAC name of N-[1-[4-butanoyl-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]formamide (CID 159401337) is N-[1-[4-butanoyl-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]formamide.
What is the SMILES notation for N-[1-[4-butanoyl-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]formamide?
The canonical SMILES for N-[1-[4-butanoyl-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]formamide is CCCC(=O)c1ccc(CC(NC=O)C(C)C)cc1OCCCOC.
What is the InChIKey of N-[1-[4-butanoyl-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]formamide?
The InChIKey is LNJLIVCOCUVXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-5-7-19(23)17-9-8-16(12-18(15(2)3)21-14-22)13-20(17)25-11-6-10-24-4/h8-9,13-15,18H,5-7,10-12H2,1-4H3,(H,21,22).
What are the key properties of N-[1-[4-butanoyl-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]formamide?
N-[1-[4-butanoyl-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]formamide has a molecular weight of 349.47 g/mol, XLogP of 3.40, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-butanoyl-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]formamide is sourced from PubChem (CID 159401337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).