3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide

C24H32N2O4 — CID 4871010

IUPAC3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide
SMILESCc1c(CCC(=O)NCCCN(C)C)c(=O)oc2cc3occ(C(C)(C)C)c3cc12
InChIInChI=1S/C24H32N2O4/c1-15-16(8-9-22(27)25-10-7-11-26(5)6)23(28)30-21-13-20-18(12-17(15)21)19(14-29-20)24(2,3)4/h12-14H,7-11H2,1-6H3,(H,25,27)
InChIKeyOWTDYFPYQWXICK-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.15
Rot. Bonds7

About 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide

3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide (PubChem CID 4871010) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide.

Molecular Properties

Compound Name3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide
PubChem CID4871010
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide
SMILESCc1c(CCC(=O)NCCCN(C)C)c(=O)oc2cc3occ(C(C)(C)C)c3cc12
InChIInChI=1S/C24H32N2O4/c1-15-16(8-9-22(27)25-10-7-11-26(5)6)23(28)30-21-13-20-18(12-17(15)21)19(14-29-20)24(2,3)4/h12-14H,7-11H2,1-6H3,(H,25,27)
InChIKeyOWTDYFPYQWXICK-UHFFFAOYSA-N
XLogP4.15
TPSA75.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(3-hydroxypropyl)propanamide
CID 4973345
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-chlorophenyl)methyl]propanamide
CID 23606120
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(3-hydroxypropyl)propanamide
CID 4967067
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 4898417
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide
CID 23606121
2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3753115
N-[3-(dimethylamino)propyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 4965116
N-(3-hydroxypropyl)-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 4966618
N-[3-(dimethylamino)propyl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide
CID 4869285
2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 23606139
2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 23606134
3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide
CID 167146206

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide?
The IUPAC name of 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide (CID 4871010) is 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide.
What is the SMILES notation for 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide?
The canonical SMILES for 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide is Cc1c(CCC(=O)NCCCN(C)C)c(=O)oc2cc3occ(C(C)(C)C)c3cc12.
What is the InChIKey of 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide?
The InChIKey is OWTDYFPYQWXICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-15-16(8-9-22(27)25-10-7-11-26(5)6)23(28)30-21-13-20-18(12-17(15)21)19(14-29-20)24(2,3)4/h12-14H,7-11H2,1-6H3,(H,25,27).
What are the key properties of 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide?
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide has a molecular weight of 412.53 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide is sourced from PubChem (CID 4871010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).