N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide

C34H37FN2O4 — CID 3408950

IUPACN,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
SMILESCCCCc1ccc(C(=O)N(CCCC)CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)cc1
InChIInChI=1S/C34H37FN2O4/c1-3-5-9-25-12-16-27(17-13-25)34(40)36(20-6-4-2)23-32(38)37(21-26-14-18-29(35)19-15-26)22-28-24-41-31-11-8-7-10-30(31)33(28)39/h7-8,10-19,24H,3-6,9,20-23H2,1-2H3
InChIKeyUPLLBFGBFRLQAW-UHFFFAOYSA-N
MW556.68 g/mol
LogP6.75
Rot. Bonds13

About N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide

N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 3408950) has the molecular formula C34H37FN2O4 and a molecular weight of 556.68 g/mol. Its IUPAC name is N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
PubChem CID3408950
Molecular FormulaC34H37FN2O4
Molecular Weight556.68 g/mol
Exact Mass556.27
IUPAC NameN,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
SMILESCCCCc1ccc(C(=O)N(CCCC)CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)cc1
InChIInChI=1S/C34H37FN2O4/c1-3-5-9-25-12-16-27(17-13-25)34(40)36(20-6-4-2)23-32(38)37(21-26-14-18-29(35)19-15-26)22-28-24-41-31-11-8-7-10-30(31)33(28)39/h7-8,10-19,24H,3-6,9,20-23H2,1-2H3
InChIKeyUPLLBFGBFRLQAW-UHFFFAOYSA-N
XLogP6.75
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide with MolForge

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Related Compounds

(6Z)-1-benzoyl-4-(4-fluorobenzyl)-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one
CID 16746512
2-{4-[(4-Methylpiperazin-1-Yl)carbonyl]phenyl}-4h-Chromen-4-One
CID 46742375
1-[4-(2-Methoxy-benzoyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 787279
2-methoxy-N-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]benzamide
CID 25161633
3-[(4-benzylpiperazin-1-yl)methyl]-4H-chromen-4-one
CID 785789
2-Methyl-1-oxo-4-o-tolyl-1,2-dihydro-isoquinoline-3-carboxylic acid ethyl-(2-methoxy-benzyl)-amide
CID 10433381
2-Methyl-1-oxo-4-phenyl-1,2-dihydro-isoquinoline-3-carboxylic acid (2-methoxy-benzyl)-methyl-amide
CID 10476776
2-Methyl-1-oxo-4-o-tolyl-1,2-dihydro-isoquinoline-3-carboxylic acid (2-methoxy-benzyl)-methyl-amide
CID 11743207
3-[(4-benzyl-1-piperazinyl)methyl]-6-methyl-4H-chromen-4-one
CID 783101
1-(Diphenylmethyl)-4-(2-ethoxybenzoyl)piperazine
CID 1070537
1-(2-Methoxybenzoyl)-4-(2-phenylethyl)piperazine
CID 1246224
(2R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(4-methylphenyl)carbonyl-2-(phenylmethyl)-5,8-dihydro-2H-1,4-diazocin-3-one
CID 16746316

Frequently Asked Questions

What is the IUPAC name of N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide (CID 3408950) is N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide is CCCCc1ccc(C(=O)N(CCCC)CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)cc1.
What is the InChIKey of N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide?
The InChIKey is UPLLBFGBFRLQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN2O4/c1-3-5-9-25-12-16-27(17-13-25)34(40)36(20-6-4-2)23-32(38)37(21-26-14-18-29(35)19-15-26)22-28-24-41-31-11-8-7-10-30(31)33(28)39/h7-8,10-19,24H,3-6,9,20-23H2,1-2H3.
What are the key properties of N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide?
N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 556.68 g/mol, XLogP of 6.75, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dibutyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 3408950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).