N-benzyl-2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide

C37H45N3O4 — CID 4064062

IUPACN-benzyl-2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
SMILESCCCCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C37H45N3O4/c1-7-8-19-39(37(43)38-35-30(25(2)3)15-12-16-31(35)26(4)5)23-34(41)40(21-28-13-10-9-11-14-28)22-29-24-44-33-18-17-27(6)20-32(33)36(29)42/h9-18,20,24-26H,7-8,19,21-23H2,1-6H3,(H,38,43)
InChIKeyJLNZSTCMBQMIJP-UHFFFAOYSA-N
MW595.78 g/mol
LogP8.21
Rot. Bonds12

About N-benzyl-2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide

N-benzyl-2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide (PubChem CID 4064062) has the molecular formula C37H45N3O4 and a molecular weight of 595.78 g/mol. Its IUPAC name is N-benzyl-2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
PubChem CID4064062
Molecular FormulaC37H45N3O4
Molecular Weight595.78 g/mol
Exact Mass595.34
IUPAC NameN-benzyl-2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
SMILESCCCCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C37H45N3O4/c1-7-8-19-39(37(43)38-35-30(25(2)3)15-12-16-31(35)26(4)5)23-34(41)40(21-28-13-10-9-11-14-28)22-29-24-44-33-18-17-27(6)20-32(33)36(29)42/h9-18,20,24-26H,7-8,19,21-23H2,1-6H3,(H,38,43)
InChIKeyJLNZSTCMBQMIJP-UHFFFAOYSA-N
XLogP8.21
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.78
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-butylcarbamoyl]amino]acetate
CID 4064065
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-butylbenzamide
CID 4150092
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-chlorobenzamide
CID 5081173
N-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-methylbutyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 4085638
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-2,4-dichlorobenzamide
CID 42786276
N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]butanamide
CID 42785941
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)pentanamide
CID 5044714
N-benzyl-2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 4278946
N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide
CID 4548119
2-[butyl-[(4-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 3444726
N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 4085635
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(3-methylbutyl)butanamide
CID 4180359

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide (CID 4064062) is N-benzyl-2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide is CCCCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of N-benzyl-2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?
The InChIKey is JLNZSTCMBQMIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O4/c1-7-8-19-39(37(43)38-35-30(25(2)3)15-12-16-31(35)26(4)5)23-34(41)40(21-28-13-10-9-11-14-28)22-29-24-44-33-18-17-27(6)20-32(33)36(29)42/h9-18,20,24-26H,7-8,19,21-23H2,1-6H3,(H,38,43).
What are the key properties of N-benzyl-2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?
N-benzyl-2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide has a molecular weight of 595.78 g/mol, XLogP of 8.21, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide is sourced from PubChem (CID 4064062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).