3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-prop-2-ynylbenzamide

C22H29ClN2O2 — CID 45488536

IUPAC3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(OC2CCN(CC3CCCCC3)CC2)c(Cl)c1
InChIInChI=1S/C22H29ClN2O2/c1-2-12-24-22(26)18-8-9-21(20(23)15-18)27-19-10-13-25(14-11-19)16-17-6-4-3-5-7-17/h1,8-9,15,17,19H,3-7,10-14,16H2,(H,24,26)
InChIKeyKMPVGHPFYRKAQY-UHFFFAOYSA-N
MW388.94 g/mol
LogP4.13
Rot. Bonds6

About 3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-prop-2-ynylbenzamide

3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-prop-2-ynylbenzamide (PubChem CID 45488536) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is 3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-prop-2-ynylbenzamide
PubChem CID45488536
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Name3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(OC2CCN(CC3CCCCC3)CC2)c(Cl)c1
InChIInChI=1S/C22H29ClN2O2/c1-2-12-24-22(26)18-8-9-21(20(23)15-18)27-19-10-13-25(14-11-19)16-17-6-4-3-5-7-17/h1,8-9,15,17,19H,3-7,10-14,16H2,(H,24,26)
InChIKeyKMPVGHPFYRKAQY-UHFFFAOYSA-N
XLogP4.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2-methoxyethyl)-4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxybenzamide
CID 25461070
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CID 26406628
3-chloro-4-(1-cycloheptylpiperidin-4-yl)oxy-N-(2-methoxyethyl)benzamide
CID 26407252
3-chloro-N-(cyclohexylmethyl)-4-ethoxybenzamide
CID 100566051
3-chloro-N-cyclopentyl-4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzamide
CID 72877025
4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide
CID 72914427
3-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 42216218
3-chloro-N-(2-methoxyethyl)-4-[1-(oxan-4-yl)piperidin-4-yl]oxybenzamide
CID 42512436
4-[1-(3-acetamidopropanoyl)piperidin-4-yl]oxy-3-chloro-N-cyclopentylbenzamide
CID 42212911
3-chloro-N-cyclopentyl-4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-4-yl]oxybenzamide
CID 42304121
tert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate
CID 67390289
3-chloro-4-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]oxy-N-[2-(dimethylamino)ethyl]benzamide
CID 42557992

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-prop-2-ynylbenzamide?
The IUPAC name of 3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-prop-2-ynylbenzamide (CID 45488536) is 3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-prop-2-ynylbenzamide?
The canonical SMILES for 3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccc(OC2CCN(CC3CCCCC3)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-prop-2-ynylbenzamide?
The InChIKey is KMPVGHPFYRKAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O2/c1-2-12-24-22(26)18-8-9-21(20(23)15-18)27-19-10-13-25(14-11-19)16-17-6-4-3-5-7-17/h1,8-9,15,17,19H,3-7,10-14,16H2,(H,24,26).
What are the key properties of 3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-prop-2-ynylbenzamide?
3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-prop-2-ynylbenzamide has a molecular weight of 388.94 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-prop-2-ynylbenzamide is sourced from PubChem (CID 45488536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).