3-(4-methylpiperazin-1-yl)propyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate

C24H30N4O4 — CID 25123771

IUPAC3-(4-methylpiperazin-1-yl)propyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate
SMILESCc1ccc2c(c1)oc(=O)n2Cc1cccc(NC(=O)OCCCN2CCN(C)CC2)c1
InChIInChI=1S/C24H30N4O4/c1-18-7-8-21-22(15-18)32-24(30)28(21)17-19-5-3-6-20(16-19)25-23(29)31-14-4-9-27-12-10-26(2)11-13-27/h3,5-8,15-16H,4,9-14,17H2,1-2H3,(H,25,29)
InChIKeyJSHDYOANPQQDHS-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.14
Rot. Bonds7

About 3-(4-methylpiperazin-1-yl)propyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate

3-(4-methylpiperazin-1-yl)propyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate (PubChem CID 25123771) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)propyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)propyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate
PubChem CID25123771
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name3-(4-methylpiperazin-1-yl)propyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate
SMILESCc1ccc2c(c1)oc(=O)n2Cc1cccc(NC(=O)OCCCN2CCN(C)CC2)c1
InChIInChI=1S/C24H30N4O4/c1-18-7-8-21-22(15-18)32-24(30)28(21)17-19-5-3-6-20(16-19)25-23(29)31-14-4-9-27-12-10-26(2)11-13-27/h3,5-8,15-16H,4,9-14,17H2,1-2H3,(H,25,29)
InChIKeyJSHDYOANPQQDHS-UHFFFAOYSA-N
XLogP3.14
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-piperazin-1-ylpropyl N-[3-[[5-(dimethylcarbamoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
CID 25128075
3-(4-methylpiperazin-1-yl)propyl 2-[3-[[5-(1-hydroxyethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]acetate
CID 58486047
3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(2,1,3-benzothiadiazol-5-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59849748
3-(4-methylpiperazin-1-yl)propyl N-[3-[[6-sulfanylidene-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
CID 25185007
2-hydroxyethyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
CID 79345593
4-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide
CID 119902624
ethyl N-[3-[[5-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1,3-benzoxazol-3-yl]methyl]phenyl]carbamate
CID 25124417
3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate
CID 171343952
2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide
CID 119902578
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
CID 86839413
2-[(3-methylphenyl)carbamoyloxy]ethyl N-(3-methylphenyl)carbamate
CID 176596945
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide
CID 60580118

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)propyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate?
The IUPAC name of 3-(4-methylpiperazin-1-yl)propyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate (CID 25123771) is 3-(4-methylpiperazin-1-yl)propyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)propyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)propyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate is Cc1ccc2c(c1)oc(=O)n2Cc1cccc(NC(=O)OCCCN2CCN(C)CC2)c1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)propyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate?
The InChIKey is JSHDYOANPQQDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-18-7-8-21-22(15-18)32-24(30)28(21)17-19-5-3-6-20(16-19)25-23(29)31-14-4-9-27-12-10-26(2)11-13-27/h3,5-8,15-16H,4,9-14,17H2,1-2H3,(H,25,29).
What are the key properties of 3-(4-methylpiperazin-1-yl)propyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate?
3-(4-methylpiperazin-1-yl)propyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate has a molecular weight of 438.53 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)propyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 25123771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).