cis-(1S,3R)-3-hydroxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]cyclohexane-1-carboxamide

C20H30N2O3 — CID 99789288

IUPACcis-(1S,3R)-3-hydroxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]cyclohexane-1-carboxamide
SMILESO=C(NCc1ccc(N2CCC(CO)CC2)cc1)[C@H]1CCC[C@@H](O)C1
InChIInChI=1S/C20H30N2O3/c23-14-16-8-10-22(11-9-16)18-6-4-15(5-7-18)13-21-20(25)17-2-1-3-19(24)12-17/h4-7,16-17,19,23-24H,1-3,8-14H2,(H,21,25)/t17-,19+/m0/s1
InChIKeyUHKQOAVVGASMKH-PKOBYXMFSA-N
MW346.47 g/mol
LogP2.06
Rot. Bonds5

About cis-(1S,3R)-3-hydroxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]cyclohexane-1-carboxamide

cis-(1S,3R)-3-hydroxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 99789288) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is cis-(1S,3R)-3-hydroxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-hydroxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]cyclohexane-1-carboxamide
PubChem CID99789288
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Namecis-(1S,3R)-3-hydroxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]cyclohexane-1-carboxamide
SMILESO=C(NCc1ccc(N2CCC(CO)CC2)cc1)[C@H]1CCC[C@@H](O)C1
InChIInChI=1S/C20H30N2O3/c23-14-16-8-10-22(11-9-16)18-6-4-15(5-7-18)13-21-20(25)17-2-1-3-19(24)12-17/h4-7,16-17,19,23-24H,1-3,8-14H2,(H,21,25)/t17-,19+/m0/s1
InChIKeyUHKQOAVVGASMKH-PKOBYXMFSA-N
XLogP2.06
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-morpholin-4-ylphenyl)methyl]cyclohexanecarboxamide
CID 110405120
1-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea
CID 110901067
3-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699820
N-[[4-(hydroxymethyl)phenyl]methyl]cyclobutanecarboxamide
CID 107231476
2-ethoxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]propanamide
CID 110905358
N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 110908399
[1-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]piperidin-4-yl]methanol
CID 110905943
1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 35614544
1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 50946769
(3S)-1-[(4-fluorophenyl)methyl]-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 94021500
trans-(1S,3S)-3-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552917
N-[(4-chlorophenyl)methyl]-1-phenylpiperidine-4-carboxamide
CID 17152448

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-hydroxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-hydroxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]cyclohexane-1-carboxamide (CID 99789288) is cis-(1S,3R)-3-hydroxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-hydroxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-hydroxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]cyclohexane-1-carboxamide is O=C(NCc1ccc(N2CCC(CO)CC2)cc1)[C@H]1CCC[C@@H](O)C1.
What is the InChIKey of cis-(1S,3R)-3-hydroxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is UHKQOAVVGASMKH-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H30N2O3/c23-14-16-8-10-22(11-9-16)18-6-4-15(5-7-18)13-21-20(25)17-2-1-3-19(24)12-17/h4-7,16-17,19,23-24H,1-3,8-14H2,(H,21,25)/t17-,19+/m0/s1.
What are the key properties of cis-(1S,3R)-3-hydroxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]cyclohexane-1-carboxamide?
cis-(1S,3R)-3-hydroxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 346.47 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-hydroxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 99789288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).