methyl N-[3-[2-(4-methylpiperazin-1-yl)propylcarbamoylamino]phenyl]carbamate

C17H27N5O3 — CID 136571786

IUPACmethyl N-[3-[2-(4-methylpiperazin-1-yl)propylcarbamoylamino]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NC(=O)NCC(C)N2CCN(C)CC2)c1
InChIInChI=1S/C17H27N5O3/c1-13(22-9-7-21(2)8-10-22)12-18-16(23)19-14-5-4-6-15(11-14)20-17(24)25-3/h4-6,11,13H,7-10,12H2,1-3H3,(H,20,24)(H2,18,19,23)
InChIKeyCMEUHYHAGLUYBB-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.62
Rot. Bonds5

About methyl N-[3-[2-(4-methylpiperazin-1-yl)propylcarbamoylamino]phenyl]carbamate

methyl N-[3-[2-(4-methylpiperazin-1-yl)propylcarbamoylamino]phenyl]carbamate (PubChem CID 136571786) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is methyl N-[3-[2-(4-methylpiperazin-1-yl)propylcarbamoylamino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[2-(4-methylpiperazin-1-yl)propylcarbamoylamino]phenyl]carbamate
PubChem CID136571786
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Namemethyl N-[3-[2-(4-methylpiperazin-1-yl)propylcarbamoylamino]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NC(=O)NCC(C)N2CCN(C)CC2)c1
InChIInChI=1S/C17H27N5O3/c1-13(22-9-7-21(2)8-10-22)12-18-16(23)19-14-5-4-6-15(11-14)20-17(24)25-3/h4-6,11,13H,7-10,12H2,1-3H3,(H,20,24)(H2,18,19,23)
InChIKeyCMEUHYHAGLUYBB-UHFFFAOYSA-N
XLogP1.62
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxyphenyl)urea
CID 118781218
methyl N-[4-[[(2R)-2-(4-methylpiperidin-1-yl)propyl]carbamoylamino]phenyl]carbamate
CID 95154757
1-(2-methyl-1H-indol-5-yl)-3-[2-(4-methylpiperazin-1-yl)propyl]urea
CID 136571788
1-(3-chlorophenyl)-3-[(2R)-2-(4-methylpiperidin-1-yl)propyl]urea
CID 42473222
1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylphenyl)urea
CID 16803373
1-[3-(4-methylpiperazin-1-yl)butyl]-3-[3-(1,2,4-triazol-4-yl)phenyl]urea
CID 119066280
N-methyl-N-[3-[[(3S)-3-(4-methylpiperazin-1-yl)butyl]carbamoylamino]phenyl]acetamide
CID 126451419
1-[3-(2-methylphenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)butyl]urea
CID 118764189
1-(3-chlorophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]urea
CID 43004993
1-(4-methoxyphenyl)-3-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 30739567
1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 16803372
methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate
CID 94152562

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[2-(4-methylpiperazin-1-yl)propylcarbamoylamino]phenyl]carbamate?
The IUPAC name of methyl N-[3-[2-(4-methylpiperazin-1-yl)propylcarbamoylamino]phenyl]carbamate (CID 136571786) is methyl N-[3-[2-(4-methylpiperazin-1-yl)propylcarbamoylamino]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[2-(4-methylpiperazin-1-yl)propylcarbamoylamino]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[2-(4-methylpiperazin-1-yl)propylcarbamoylamino]phenyl]carbamate is COC(=O)Nc1cccc(NC(=O)NCC(C)N2CCN(C)CC2)c1.
What is the InChIKey of methyl N-[3-[2-(4-methylpiperazin-1-yl)propylcarbamoylamino]phenyl]carbamate?
The InChIKey is CMEUHYHAGLUYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-13(22-9-7-21(2)8-10-22)12-18-16(23)19-14-5-4-6-15(11-14)20-17(24)25-3/h4-6,11,13H,7-10,12H2,1-3H3,(H,20,24)(H2,18,19,23).
What are the key properties of methyl N-[3-[2-(4-methylpiperazin-1-yl)propylcarbamoylamino]phenyl]carbamate?
methyl N-[3-[2-(4-methylpiperazin-1-yl)propylcarbamoylamino]phenyl]carbamate has a molecular weight of 349.44 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[2-(4-methylpiperazin-1-yl)propylcarbamoylamino]phenyl]carbamate is sourced from PubChem (CID 136571786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).