3-(4-methylpiperazin-1-yl)-2-(phenylcarbamoylamino)propanoic acid

C15H22N4O3 — CID 46873575

IUPAC3-(4-methylpiperazin-1-yl)-2-(phenylcarbamoylamino)propanoic acid
SMILESCN1CCN(CC(NC(=O)Nc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C15H22N4O3/c1-18-7-9-19(10-8-18)11-13(14(20)21)17-15(22)16-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,20,21)(H2,16,17,22)
InChIKeyHOEMFLBVODACTP-UHFFFAOYSA-N
MW306.37 g/mol
LogP0.51
Rot. Bonds5

About 3-(4-methylpiperazin-1-yl)-2-(phenylcarbamoylamino)propanoic acid

3-(4-methylpiperazin-1-yl)-2-(phenylcarbamoylamino)propanoic acid (PubChem CID 46873575) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-2-(phenylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-2-(phenylcarbamoylamino)propanoic acid
PubChem CID46873575
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name3-(4-methylpiperazin-1-yl)-2-(phenylcarbamoylamino)propanoic acid
SMILESCN1CCN(CC(NC(=O)Nc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C15H22N4O3/c1-18-7-9-19(10-8-18)11-13(14(20)21)17-15(22)16-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,20,21)(H2,16,17,22)
InChIKeyHOEMFLBVODACTP-UHFFFAOYSA-N
XLogP0.51
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methylamino)-2-(phenylcarbamoylamino)propanoic acid
CID 44607224
3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
CID 719539
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
CID 95313273
4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
(2R)-2-methyl-3-(4-methylpiperazin-1-yl)propanoic acid
CID 51704160
4-(3-acetamidoanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 56762650
N-[4-[1-chloro-2-(4-methylpiperazin-1-yl)ethyl]phenyl]acetamide
CID 82215065
1-(4-chlorophenyl)-3-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea
CID 110285689
1-(3-chloro-4-methylphenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
CID 95313168
2-[(1-methylpyrazol-4-yl)carbamoylamino]-3-phenylpropanoic acid
CID 61199623

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-2-(phenylcarbamoylamino)propanoic acid?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-2-(phenylcarbamoylamino)propanoic acid (CID 46873575) is 3-(4-methylpiperazin-1-yl)-2-(phenylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-2-(phenylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-2-(phenylcarbamoylamino)propanoic acid is CN1CCN(CC(NC(=O)Nc2ccccc2)C(=O)O)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-2-(phenylcarbamoylamino)propanoic acid?
The InChIKey is HOEMFLBVODACTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-18-7-9-19(10-8-18)11-13(14(20)21)17-15(22)16-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,20,21)(H2,16,17,22).
What are the key properties of 3-(4-methylpiperazin-1-yl)-2-(phenylcarbamoylamino)propanoic acid?
3-(4-methylpiperazin-1-yl)-2-(phenylcarbamoylamino)propanoic acid has a molecular weight of 306.37 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-2-(phenylcarbamoylamino)propanoic acid is sourced from PubChem (CID 46873575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).