N-[(2S)-3-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]morpholine-4-carboxamide

C16H31N5O3 — CID 154999027

IUPACN-[(2S)-3-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]morpholine-4-carboxamide
SMILESCC(C)NC(=O)[C@H](CN1CCN(C)CC1)NC(=O)N1CCOCC1
InChIInChI=1S/C16H31N5O3/c1-13(2)17-15(22)14(12-20-6-4-19(3)5-7-20)18-16(23)21-8-10-24-11-9-21/h13-14H,4-12H2,1-3H3,(H,17,22)(H,18,23)/t14-/m0/s1
InChIKeyZQCUTFKDKWRQSC-AWEZNQCLSA-N
MW341.46 g/mol
LogP-0.83
Rot. Bonds5

About N-[(2S)-3-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]morpholine-4-carboxamide

N-[(2S)-3-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]morpholine-4-carboxamide (PubChem CID 154999027) has the molecular formula C16H31N5O3 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-[(2S)-3-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]morpholine-4-carboxamide
PubChem CID154999027
Molecular FormulaC16H31N5O3
Molecular Weight341.46 g/mol
Exact Mass341.24
IUPAC NameN-[(2S)-3-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]morpholine-4-carboxamide
SMILESCC(C)NC(=O)[C@H](CN1CCN(C)CC1)NC(=O)N1CCOCC1
InChIInChI=1S/C16H31N5O3/c1-13(2)17-15(22)14(12-20-6-4-19(3)5-7-20)18-16(23)21-8-10-24-11-9-21/h13-14H,4-12H2,1-3H3,(H,17,22)(H,18,23)/t14-/m0/s1
InChIKeyZQCUTFKDKWRQSC-AWEZNQCLSA-N
XLogP-0.83
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]morpholine-4-carboxamide (CID 154999027) is N-[(2S)-3-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]morpholine-4-carboxamide is CC(C)NC(=O)[C@H](CN1CCN(C)CC1)NC(=O)N1CCOCC1.
What is the InChIKey of N-[(2S)-3-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]morpholine-4-carboxamide?
The InChIKey is ZQCUTFKDKWRQSC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H31N5O3/c1-13(2)17-15(22)14(12-20-6-4-19(3)5-7-20)18-16(23)21-8-10-24-11-9-21/h13-14H,4-12H2,1-3H3,(H,17,22)(H,18,23)/t14-/m0/s1.
What are the key properties of N-[(2S)-3-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]morpholine-4-carboxamide?
N-[(2S)-3-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]morpholine-4-carboxamide has a molecular weight of 341.46 g/mol, XLogP of -0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 154999027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).