N-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide

C22H42N4O2 — CID 3241680

IUPACN-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCCN1CCN(CCCNC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)CC1
InChIInChI=1S/C22H42N4O2/c1-5-25-13-15-26(16-14-25)12-6-11-23-22(28)20(17(2)3)24-21(27)19-9-7-18(4)8-10-19/h17-20H,5-16H2,1-4H3,(H,23,28)(H,24,27)
InChIKeyLQRTXOPCPHGPJS-UHFFFAOYSA-N
MW394.60 g/mol
LogP2.10
Rot. Bonds9

About N-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide

N-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide (PubChem CID 3241680) has the molecular formula C22H42N4O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is N-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
PubChem CID3241680
Molecular FormulaC22H42N4O2
Molecular Weight394.60 g/mol
Exact Mass394.33
IUPAC NameN-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCCN1CCN(CCCNC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)CC1
InChIInChI=1S/C22H42N4O2/c1-5-25-13-15-26(16-14-25)12-6-11-23-22(28)20(17(2)3)24-21(27)19-9-7-18(4)8-10-19/h17-20H,5-16H2,1-4H3,(H,23,28)(H,24,27)
InChIKeyLQRTXOPCPHGPJS-UHFFFAOYSA-N
XLogP2.10
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide (CID 3241680) is N-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide is CCN1CCN(CCCNC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)CC1.
What is the InChIKey of N-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is LQRTXOPCPHGPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O2/c1-5-25-13-15-26(16-14-25)12-6-11-23-22(28)20(17(2)3)24-21(27)19-9-7-18(4)8-10-19/h17-20H,5-16H2,1-4H3,(H,23,28)(H,24,27).
What are the key properties of N-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
N-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 394.60 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-ethylpiperazin-1-yl)propylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 3241680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).