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

C17H33N5O3 — CID 126601948

IUPACN-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]morpholine-4-carboxamide
SMILESCC(C)NC(=O)[C@H](CCN1CCN(C)CC1)NC(=O)N1CCOCC1
InChIInChI=1S/C17H33N5O3/c1-14(2)18-16(23)15(4-5-21-8-6-20(3)7-9-21)19-17(24)22-10-12-25-13-11-22/h14-15H,4-13H2,1-3H3,(H,18,23)(H,19,24)/t15-/m0/s1
InChIKeyBFNUQLSOKMXFGL-HNNXBMFYSA-N
MW355.48 g/mol
LogP-0.44
Rot. Bonds6

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

N-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]morpholine-4-carboxamide (PubChem CID 126601948) has the molecular formula C17H33N5O3 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]morpholine-4-carboxamide
PubChem CID126601948
Molecular FormulaC17H33N5O3
Molecular Weight355.48 g/mol
Exact Mass355.26
IUPAC NameN-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]morpholine-4-carboxamide
SMILESCC(C)NC(=O)[C@H](CCN1CCN(C)CC1)NC(=O)N1CCOCC1
InChIInChI=1S/C17H33N5O3/c1-14(2)18-16(23)15(4-5-21-8-6-20(3)7-9-21)19-17(24)22-10-12-25-13-11-22/h14-15H,4-13H2,1-3H3,(H,18,23)(H,19,24)/t15-/m0/s1
InChIKeyBFNUQLSOKMXFGL-HNNXBMFYSA-N
XLogP-0.44
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]morpholine-4-carboxamide (CID 126601948) is N-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]morpholine-4-carboxamide is CC(C)NC(=O)[C@H](CCN1CCN(C)CC1)NC(=O)N1CCOCC1.
What is the InChIKey of N-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]morpholine-4-carboxamide?
The InChIKey is BFNUQLSOKMXFGL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H33N5O3/c1-14(2)18-16(23)15(4-5-21-8-6-20(3)7-9-21)19-17(24)22-10-12-25-13-11-22/h14-15H,4-13H2,1-3H3,(H,18,23)(H,19,24)/t15-/m0/s1.
What are the key properties of N-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]morpholine-4-carboxamide?
N-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]morpholine-4-carboxamide has a molecular weight of 355.48 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 126601948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).