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

C23H33ClN2O2 — CID 89323535

IUPAC4-chloro-N-[(2S)-2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide
SMILESC=CCOCC1CCCN(C[C@@H]2CCCCC2NC(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H33ClN2O2/c1-2-14-28-17-18-6-5-13-26(15-18)16-20-7-3-4-8-22(20)25-23(27)19-9-11-21(24)12-10-19/h2,9-12,18,20,22H,1,3-8,13-17H2,(H,25,27)/t18?,20-,22?/m0/s1
InChIKeyBFEOHPZODHVRMK-JGBTYHIZSA-N
MW404.98 g/mol
LogP4.54
Rot. Bonds8

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

4-chloro-N-[(2S)-2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide (PubChem CID 89323535) has the molecular formula C23H33ClN2O2 and a molecular weight of 404.98 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide
PubChem CID89323535
Molecular FormulaC23H33ClN2O2
Molecular Weight404.98 g/mol
Exact Mass404.22
IUPAC Name4-chloro-N-[(2S)-2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide
SMILESC=CCOCC1CCCN(C[C@@H]2CCCCC2NC(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H33ClN2O2/c1-2-14-28-17-18-6-5-13-26(15-18)16-20-7-3-4-8-22(20)25-23(27)19-9-11-21(24)12-10-19/h2,9-12,18,20,22H,1,3-8,13-17H2,(H,25,27)/t18?,20-,22?/m0/s1
InChIKeyBFEOHPZODHVRMK-JGBTYHIZSA-N
XLogP4.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.98
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide
CID 69089063
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
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
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
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
cis-(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;4-methoxy-N-[(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexyl]benzamide
CID 159696252
4-methoxy-N-[2-[(4-methylpiperidin-1-yl)methyl]cyclohexyl]benzamide
CID 74340324
tert-butyl N-[(2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamate
CID 143571096
2-(4-chlorophenyl)-N-[2-(piperidin-1-ylmethyl)cyclohexyl]acetamide
CID 74340123

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide (CID 89323535) is 4-chloro-N-[(2S)-2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide is C=CCOCC1CCCN(C[C@@H]2CCCCC2NC(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 4-chloro-N-[(2S)-2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide?
The InChIKey is BFEOHPZODHVRMK-JGBTYHIZSA-N. The full InChI is InChI=1S/C23H33ClN2O2/c1-2-14-28-17-18-6-5-13-26(15-18)16-20-7-3-4-8-22(20)25-23(27)19-9-11-21(24)12-10-19/h2,9-12,18,20,22H,1,3-8,13-17H2,(H,25,27)/t18?,20-,22?/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide?
4-chloro-N-[(2S)-2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide has a molecular weight of 404.98 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide is sourced from PubChem (CID 89323535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).