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

C19H36N4O2 — CID 126601789

IUPACN-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclohexanecarboxamide
SMILESCC(C)NC(=O)[C@H](CCN1CCN(C)CC1)NC(=O)C1CCCCC1
InChIInChI=1S/C19H36N4O2/c1-15(2)20-19(25)17(9-10-23-13-11-22(3)12-14-23)21-18(24)16-7-5-4-6-8-16/h15-17H,4-14H2,1-3H3,(H,20,25)(H,21,24)/t17-/m0/s1
InChIKeyFEGDMKJPQGJAMT-KRWDZBQOSA-N
MW352.52 g/mol
LogP1.21
Rot. Bonds7

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

N-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclohexanecarboxamide (PubChem CID 126601789) has the molecular formula C19H36N4O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is N-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclohexanecarboxamide
PubChem CID126601789
Molecular FormulaC19H36N4O2
Molecular Weight352.52 g/mol
Exact Mass352.28
IUPAC NameN-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclohexanecarboxamide
SMILESCC(C)NC(=O)[C@H](CCN1CCN(C)CC1)NC(=O)C1CCCCC1
InChIInChI=1S/C19H36N4O2/c1-15(2)20-19(25)17(9-10-23-13-11-22(3)12-14-23)21-18(24)16-7-5-4-6-8-16/h15-17H,4-14H2,1-3H3,(H,20,25)(H,21,24)/t17-/m0/s1
InChIKeyFEGDMKJPQGJAMT-KRWDZBQOSA-N
XLogP1.21
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]cyclohexanecarboxamide?
The IUPAC name of N-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclohexanecarboxamide (CID 126601789) is N-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclohexanecarboxamide is CC(C)NC(=O)[C@H](CCN1CCN(C)CC1)NC(=O)C1CCCCC1.
What is the InChIKey of N-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclohexanecarboxamide?
The InChIKey is FEGDMKJPQGJAMT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H36N4O2/c1-15(2)20-19(25)17(9-10-23-13-11-22(3)12-14-23)21-18(24)16-7-5-4-6-8-16/h15-17H,4-14H2,1-3H3,(H,20,25)(H,21,24)/t17-/m0/s1.
What are the key properties of N-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclohexanecarboxamide?
N-[(2S)-4-(4-methylpiperazin-1-yl)-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclohexanecarboxamide has a molecular weight of 352.52 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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]cyclohexanecarboxamide is sourced from PubChem (CID 126601789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).