4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide

C29H46N4O2 — CID 69089063

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide
SMILESC=CCOCC1CCCN(CC2CCCCC2NC(=O)c2ccc(CN3CCN(C)CC3)cc2)C1
InChIInChI=1S/C29H46N4O2/c1-3-19-35-23-25-7-6-14-33(21-25)22-27-8-4-5-9-28(27)30-29(34)26-12-10-24(11-13-26)20-32-17-15-31(2)16-18-32/h3,10-13,25,27-28H,1,4-9,14-23H2,2H3,(H,30,34)
InChIKeyZINDLPKAGUJBEY-UHFFFAOYSA-N
MW482.71 g/mol
LogP3.64
Rot. Bonds10

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide (PubChem CID 69089063) has the molecular formula C29H46N4O2 and a molecular weight of 482.71 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide
PubChem CID69089063
Molecular FormulaC29H46N4O2
Molecular Weight482.71 g/mol
Exact Mass482.36
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide
SMILESC=CCOCC1CCCN(CC2CCCCC2NC(=O)c2ccc(CN3CCN(C)CC3)cc2)C1
InChIInChI=1S/C29H46N4O2/c1-3-19-35-23-25-7-6-14-33(21-25)22-27-8-4-5-9-28(27)30-29(34)26-12-10-24(11-13-26)20-32-17-15-31(2)16-18-32/h3,10-13,25,27-28H,1,4-9,14-23H2,2H3,(H,30,34)
InChIKeyZINDLPKAGUJBEY-UHFFFAOYSA-N
XLogP3.64
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.71
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(2S)-2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide
CID 89323535
6-imidazol-1-yl-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
CID 69039593
3-(2-methoxyphenyl)-N-[(1R,2S)-2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]propanamide
CID 59007423
4-(aminomethyl)-N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]benzamide
CID 59007507
tert-butyl N-[[4-[[(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamoyl]phenyl]methyl]carbamate;cis-(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;dihydrochloride
CID 157423613
cis-(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;N-[(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]-4-imidazol-1-ylbenzamide;4-imidazol-1-ylbenzoic acid;hydrochloride
CID 162080390
4-butanimidoyl-N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]benzamide
CID 174592791
4-(2-methoxyethoxy)-N-[(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexyl]benzamide
CID 24873264
methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300470
cis-(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;4-methoxy-N-[(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexyl]benzamide
CID 159696252
N-[(3S,4R)-3-hydroxyoxan-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 91768649
4-methoxy-N-[2-[(4-methylpiperidin-1-yl)methyl]cyclohexyl]benzamide
CID 74340324

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide (CID 69089063) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide is C=CCOCC1CCCN(CC2CCCCC2NC(=O)c2ccc(CN3CCN(C)CC3)cc2)C1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide?
The InChIKey is ZINDLPKAGUJBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O2/c1-3-19-35-23-25-7-6-14-33(21-25)22-27-8-4-5-9-28(27)30-29(34)26-12-10-24(11-13-26)20-32-17-15-31(2)16-18-32/h3,10-13,25,27-28H,1,4-9,14-23H2,2H3,(H,30,34).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide has a molecular weight of 482.71 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide is sourced from PubChem (CID 69089063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).