N-[1-[(4-cyanopiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide

C21H36N6O2 — CID 141163055

IUPACN-[1-[(4-cyanopiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)NC(CC2CCCCC2)C(=O)NC2(C#N)CCNCC2)CC1
InChIInChI=1S/C21H36N6O2/c1-26-11-13-27(14-12-26)20(29)24-18(15-17-5-3-2-4-6-17)19(28)25-21(16-22)7-9-23-10-8-21/h17-18,23H,2-15H2,1H3,(H,24,29)(H,25,28)
InChIKeyMCVUHBKXLLEYHB-UHFFFAOYSA-N
MW404.56 g/mol
LogP1.04
Rot. Bonds5

About N-[1-[(4-cyanopiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide

N-[1-[(4-cyanopiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide (PubChem CID 141163055) has the molecular formula C21H36N6O2 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-[1-[(4-cyanopiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanopiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide
PubChem CID141163055
Molecular FormulaC21H36N6O2
Molecular Weight404.56 g/mol
Exact Mass404.29
IUPAC NameN-[1-[(4-cyanopiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)NC(CC2CCCCC2)C(=O)NC2(C#N)CCNCC2)CC1
InChIInChI=1S/C21H36N6O2/c1-26-11-13-27(14-12-26)20(29)24-18(15-17-5-3-2-4-6-17)19(28)25-21(16-22)7-9-23-10-8-21/h17-18,23H,2-15H2,1H3,(H,24,29)(H,25,28)
InChIKeyMCVUHBKXLLEYHB-UHFFFAOYSA-N
XLogP1.04
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanopiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[1-[(4-cyanopiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide (CID 141163055) is N-[1-[(4-cyanopiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanopiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[1-[(4-cyanopiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)NC(CC2CCCCC2)C(=O)NC2(C#N)CCNCC2)CC1.
What is the InChIKey of N-[1-[(4-cyanopiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide?
The InChIKey is MCVUHBKXLLEYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O2/c1-26-11-13-27(14-12-26)20(29)24-18(15-17-5-3-2-4-6-17)19(28)25-21(16-22)7-9-23-10-8-21/h17-18,23H,2-15H2,1H3,(H,24,29)(H,25,28).
What are the key properties of N-[1-[(4-cyanopiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide?
N-[1-[(4-cyanopiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide has a molecular weight of 404.56 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanopiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 141163055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).