N-[4-(dimethylamino)-4-oxobutyl]-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,2-di(propan-2-yl)octanamide

C31H54N2O5 — CID 91519200

IUPACN-[4-(dimethylamino)-4-oxobutyl]-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,2-di(propan-2-yl)octanamide
SMILESCOCCCOc1cc(CCCCCCC(C(=O)NCCCC(=O)N(C)C)(C(C)C)C(C)C)ccc1OC
InChIInChI=1S/C31H54N2O5/c1-24(2)31(25(3)4,30(35)32-20-13-16-29(34)33(5)6)19-12-10-9-11-15-26-17-18-27(37-8)28(23-26)38-22-14-21-36-7/h17-18,23-25H,9-16,19-22H2,1-8H3,(H,32,35)
InChIKeyYEZHJYUZUAMTJA-UHFFFAOYSA-N
MW534.78 g/mol
LogP5.89
Rot. Bonds20

About N-[4-(dimethylamino)-4-oxobutyl]-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,2-di(propan-2-yl)octanamide

N-[4-(dimethylamino)-4-oxobutyl]-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,2-di(propan-2-yl)octanamide (PubChem CID 91519200) has the molecular formula C31H54N2O5 and a molecular weight of 534.78 g/mol. Its IUPAC name is N-[4-(dimethylamino)-4-oxobutyl]-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,2-di(propan-2-yl)octanamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-4-oxobutyl]-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,2-di(propan-2-yl)octanamide
PubChem CID91519200
Molecular FormulaC31H54N2O5
Molecular Weight534.78 g/mol
Exact Mass534.40
IUPAC NameN-[4-(dimethylamino)-4-oxobutyl]-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,2-di(propan-2-yl)octanamide
SMILESCOCCCOc1cc(CCCCCCC(C(=O)NCCCC(=O)N(C)C)(C(C)C)C(C)C)ccc1OC
InChIInChI=1S/C31H54N2O5/c1-24(2)31(25(3)4,30(35)32-20-13-16-29(34)33(5)6)19-12-10-9-11-15-26-17-18-27(37-8)28(23-26)38-22-14-21-36-7/h17-18,23-25H,9-16,19-22H2,1-8H3,(H,32,35)
InChIKeyYEZHJYUZUAMTJA-UHFFFAOYSA-N
XLogP5.89
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-formamido-2-methylpropyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,2-di(propan-2-yl)octanamide
CID 91195500
N-(3-amino-2,2-dimethyl-3-oxopropyl)-8-[3-(3-methoxypropoxy)-4-propan-2-ylphenyl]-2,2-di(propan-2-yl)octanamide
CID 91594365
(2R)-N-(3-tert-butylsulfonylpropyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide;hydrochloride
CID 172865516
(2S,4S,7S)-2-amino-N-[3-(dimethylamino)-3-oxopropyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 91573888
(2R)-N-(2-acetamidoethyl)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide
CID 154511678
8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyloctanamide
CID 141057465
(2R)-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2-methyl-2-propyloctanamide
CID 141057475
4-[4-methoxy-3-(3-methoxypropoxy)phenyl]butan-2-amine
CID 118279248
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-methoxyethyl)urea
CID 48559736
4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide
CID 59224071
tert-butyl N-[(2R,3S,4S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-tert-butyl-2-dimethylsilyloxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-3-yl]carbamate
CID 162163600
ethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate
CID 145356356

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-4-oxobutyl]-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,2-di(propan-2-yl)octanamide?
The IUPAC name of N-[4-(dimethylamino)-4-oxobutyl]-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,2-di(propan-2-yl)octanamide (CID 91519200) is N-[4-(dimethylamino)-4-oxobutyl]-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,2-di(propan-2-yl)octanamide.
What is the SMILES notation for N-[4-(dimethylamino)-4-oxobutyl]-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,2-di(propan-2-yl)octanamide?
The canonical SMILES for N-[4-(dimethylamino)-4-oxobutyl]-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,2-di(propan-2-yl)octanamide is COCCCOc1cc(CCCCCCC(C(=O)NCCCC(=O)N(C)C)(C(C)C)C(C)C)ccc1OC.
What is the InChIKey of N-[4-(dimethylamino)-4-oxobutyl]-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,2-di(propan-2-yl)octanamide?
The InChIKey is YEZHJYUZUAMTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2O5/c1-24(2)31(25(3)4,30(35)32-20-13-16-29(34)33(5)6)19-12-10-9-11-15-26-17-18-27(37-8)28(23-26)38-22-14-21-36-7/h17-18,23-25H,9-16,19-22H2,1-8H3,(H,32,35).
What are the key properties of N-[4-(dimethylamino)-4-oxobutyl]-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,2-di(propan-2-yl)octanamide?
N-[4-(dimethylamino)-4-oxobutyl]-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,2-di(propan-2-yl)octanamide has a molecular weight of 534.78 g/mol, XLogP of 5.89, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-4-oxobutyl]-8-[4-methoxy-3-(3-methoxypropoxy)phenyl]-2,2-di(propan-2-yl)octanamide is sourced from PubChem (CID 91519200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).