cis-(1S,3R)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]cyclohexane-1-carbonitrile

C20H29N3O — CID 124625572

IUPACcis-(1S,3R)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]cyclohexane-1-carbonitrile
SMILESN#C[C@H]1CCC[C@@H](Nc2ccccc2CN2CCC(CO)CC2)C1
InChIInChI=1S/C20H29N3O/c21-13-17-4-3-6-19(12-17)22-20-7-2-1-5-18(20)14-23-10-8-16(15-24)9-11-23/h1-2,5,7,16-17,19,22,24H,3-4,6,8-12,14-15H2/t17-,19+/m0/s1
InChIKeyZRFISWNQJWWMNH-PKOBYXMFSA-N
MW327.47 g/mol
LogP3.39
Rot. Bonds5

About cis-(1S,3R)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]cyclohexane-1-carbonitrile

cis-(1S,3R)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]cyclohexane-1-carbonitrile (PubChem CID 124625572) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is cis-(1S,3R)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,3R)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]cyclohexane-1-carbonitrile
PubChem CID124625572
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Namecis-(1S,3R)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]cyclohexane-1-carbonitrile
SMILESN#C[C@H]1CCC[C@@H](Nc2ccccc2CN2CCC(CO)CC2)C1
InChIInChI=1S/C20H29N3O/c21-13-17-4-3-6-19(12-17)22-20-7-2-1-5-18(20)14-23-10-8-16(15-24)9-11-23/h1-2,5,7,16-17,19,22,24H,3-4,6,8-12,14-15H2/t17-,19+/m0/s1
InChIKeyZRFISWNQJWWMNH-PKOBYXMFSA-N
XLogP3.39
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1S,3R)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]cyclohexane-1-carbonitrile with MolForge

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Related Compounds

1-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclohexane-1,3-diamine
CID 79458660
[1-[[2-[(5-chloro-1-methylimidazol-2-yl)methylamino]phenyl]methyl]piperidin-4-yl]methanol
CID 111778087
N,N-diethyl-2-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]acetamide
CID 110932866
[1-[[2-[(2,4-difluorophenyl)methylamino]phenyl]methyl]piperidin-4-yl]methanol
CID 111976965
[1-[[2-[(1,3-dimethylpyrazol-4-yl)methylamino]phenyl]methyl]piperidin-4-yl]methanol
CID 109482213
[1-[[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]methyl]piperidin-4-yl]methanol
CID 110932857
N-cyclopentyl-2-(pyrazol-1-ylmethyl)aniline
CID 43693822
2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311278
N-[2-(pyrrolidin-1-ylmethyl)phenyl]bicyclo[2.2.1]heptan-2-amine
CID 61308803
[1-[(2-aminophenyl)methyl]pyrrolidin-3-yl]methanol
CID 112624443
2,2-dimethyl-3-[2-(pyrrolidin-1-ylmethyl)anilino]cyclobutan-1-ol
CID 115972290
1-N-[2-(2-methoxyethyl)phenyl]cyclohexane-1,3-diamine
CID 102903718

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]cyclohexane-1-carbonitrile?
The IUPAC name of cis-(1S,3R)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]cyclohexane-1-carbonitrile (CID 124625572) is cis-(1S,3R)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]cyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(1S,3R)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]cyclohexane-1-carbonitrile?
The canonical SMILES for cis-(1S,3R)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]cyclohexane-1-carbonitrile is N#C[C@H]1CCC[C@@H](Nc2ccccc2CN2CCC(CO)CC2)C1.
What is the InChIKey of cis-(1S,3R)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]cyclohexane-1-carbonitrile?
The InChIKey is ZRFISWNQJWWMNH-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H29N3O/c21-13-17-4-3-6-19(12-17)22-20-7-2-1-5-18(20)14-23-10-8-16(15-24)9-11-23/h1-2,5,7,16-17,19,22,24H,3-4,6,8-12,14-15H2/t17-,19+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]cyclohexane-1-carbonitrile?
cis-(1S,3R)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]cyclohexane-1-carbonitrile has a molecular weight of 327.47 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 124625572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).