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

C34H37FN2O4 — CID 3423591

IUPACN-butan-2-yl-4-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
SMILESCCCCc1ccc(C(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)C(C)CC)cc1
InChIInChI=1S/C34H37FN2O4/c1-4-6-9-25-12-16-27(17-13-25)34(40)37(24(3)5-2)22-32(38)36(20-26-14-18-29(35)19-15-26)21-28-23-41-31-11-8-7-10-30(31)33(28)39/h7-8,10-19,23-24H,4-6,9,20-22H2,1-3H3
InChIKeyIGMBCXUAJCHAJC-UHFFFAOYSA-N
MW556.68 g/mol
LogP6.74
Rot. Bonds12

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

N-butan-2-yl-4-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 3423591) has the molecular formula C34H37FN2O4 and a molecular weight of 556.68 g/mol. Its IUPAC name is N-butan-2-yl-4-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
PubChem CID3423591
Molecular FormulaC34H37FN2O4
Molecular Weight556.68 g/mol
Exact Mass556.27
IUPAC NameN-butan-2-yl-4-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide
SMILESCCCCc1ccc(C(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)C(C)CC)cc1
InChIInChI=1S/C34H37FN2O4/c1-4-6-9-25-12-16-27(17-13-25)34(40)37(24(3)5-2)22-32(38)36(20-26-14-18-29(35)19-15-26)21-28-23-41-31-11-8-7-10-30(31)33(28)39/h7-8,10-19,23-24H,4-6,9,20-22H2,1-3H3
InChIKeyIGMBCXUAJCHAJC-UHFFFAOYSA-N
XLogP6.74
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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3-[(4-benzylpiperazin-1-yl)methyl]-4H-chromen-4-one
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CID 11743207
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CID 10529802
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CID 10602225
4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of N-butan-2-yl-4-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide (CID 3423591) is N-butan-2-yl-4-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-butan-2-yl-4-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide is CCCCc1ccc(C(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)C(C)CC)cc1.
What is the InChIKey of N-butan-2-yl-4-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide?
The InChIKey is IGMBCXUAJCHAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN2O4/c1-4-6-9-25-12-16-27(17-13-25)34(40)37(24(3)5-2)22-32(38)36(20-26-14-18-29(35)19-15-26)21-28-23-41-31-11-8-7-10-30(31)33(28)39/h7-8,10-19,23-24H,4-6,9,20-22H2,1-3H3.
What are the key properties of N-butan-2-yl-4-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide?
N-butan-2-yl-4-butyl-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 6.74, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 3423591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).