ethane;methyl 4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-3-methylbenzoate

C29H43N3O3 — CID 145278452

IUPACethane;methyl 4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-3-methylbenzoate
SMILESCC.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C(=O)OC)cc2C)CC1
InChIInChI=1S/C27H37N3O3.C2H6/c1-5-9-21(3)29-16-14-24(15-17-29)30(19-22-10-7-6-8-11-22)27(32)28-25-13-12-23(18-20(25)2)26(31)33-4;1-2/h6-8,10-13,18,21,24H,5,9,14-17,19H2,1-4H3,(H,28,32);1-2H3
InChIKeyLRLOOCLCXJDHSL-UHFFFAOYSA-N
MW481.68 g/mol
LogP6.49
Rot. Bonds8

About ethane;methyl 4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-3-methylbenzoate

ethane;methyl 4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-3-methylbenzoate (PubChem CID 145278452) has the molecular formula C29H43N3O3 and a molecular weight of 481.68 g/mol. Its IUPAC name is ethane;methyl 4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Nameethane;methyl 4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-3-methylbenzoate
PubChem CID145278452
Molecular FormulaC29H43N3O3
Molecular Weight481.68 g/mol
Exact Mass481.33
IUPAC Nameethane;methyl 4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-3-methylbenzoate
SMILESCC.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C(=O)OC)cc2C)CC1
InChIInChI=1S/C27H37N3O3.C2H6/c1-5-9-21(3)29-16-14-24(15-17-29)30(19-22-10-7-6-8-11-22)27(32)28-25-13-12-23(18-20(25)2)26(31)33-4;1-2/h6-8,10-13,18,21,24H,5,9,14-17,19H2,1-4H3,(H,28,32);1-2H3
InChIKeyLRLOOCLCXJDHSL-UHFFFAOYSA-N
XLogP6.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethane;methyl 4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-3-methylbenzoate with MolForge

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Related Compounds

1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711638
1-benzyl-3-(2,6-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711188
1-benzyl-3-(3,5-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711695
[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-methylphenyl]azanium;methanol
CID 145278475
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3,4,5-trifluorophenyl)urea
CID 126711318
1-benzyl-3-(3,5-dichloro-4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711390
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 126711574
[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite
CID 145278472
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-(3-pyridin-4-yloxyphenyl)urea
CID 126711747
1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711264
5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-chloro-N-hydroxybenzeneamine oxide
CID 126711311
1-benzyl-3-[4-chloro-3-[hydroxy(oxido)amino]phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711312

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-3-methylbenzoate?
The IUPAC name of ethane;methyl 4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-3-methylbenzoate (CID 145278452) is ethane;methyl 4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-3-methylbenzoate.
What is the SMILES notation for ethane;methyl 4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-3-methylbenzoate?
The canonical SMILES for ethane;methyl 4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-3-methylbenzoate is CC.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C(=O)OC)cc2C)CC1.
What is the InChIKey of ethane;methyl 4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-3-methylbenzoate?
The InChIKey is LRLOOCLCXJDHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3.C2H6/c1-5-9-21(3)29-16-14-24(15-17-29)30(19-22-10-7-6-8-11-22)27(32)28-25-13-12-23(18-20(25)2)26(31)33-4;1-2/h6-8,10-13,18,21,24H,5,9,14-17,19H2,1-4H3,(H,28,32);1-2H3.
What are the key properties of ethane;methyl 4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-3-methylbenzoate?
ethane;methyl 4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-3-methylbenzoate has a molecular weight of 481.68 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-3-methylbenzoate is sourced from PubChem (CID 145278452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).