ethane;(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-5-yl)cyclohexyl]piperidin-3-yl]methanimine

C29H40N4O2 — CID 177314116

IUPACethane;(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-5-yl)cyclohexyl]piperidin-3-yl]methanimine
SMILESCC.CO/N=C(/c1ccc2cc(OC)ccc2c1)C1CCCN(C2CCC(c3ccn[nH]3)CC2)C1
InChIInChI=1S/C27H34N4O2.C2H6/c1-32-25-12-9-20-16-22(6-5-21(20)17-25)27(30-33-2)23-4-3-15-31(18-23)24-10-7-19(8-11-24)26-13-14-28-29-26;1-2/h5-6,9,12-14,16-17,19,23-24H,3-4,7-8,10-11,15,18H2,1-2H3,(H,28,29);1-2H3/b30-27-;
InChIKeyIDTNDXSKESETJW-NHUYCKTKSA-N
MW476.67 g/mol
LogP6.39
Rot. Bonds6

About ethane;(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-5-yl)cyclohexyl]piperidin-3-yl]methanimine

ethane;(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-5-yl)cyclohexyl]piperidin-3-yl]methanimine (PubChem CID 177314116) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is ethane;(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-5-yl)cyclohexyl]piperidin-3-yl]methanimine.

Molecular Properties

Compound Nameethane;(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-5-yl)cyclohexyl]piperidin-3-yl]methanimine
PubChem CID177314116
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC Nameethane;(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-5-yl)cyclohexyl]piperidin-3-yl]methanimine
SMILESCC.CO/N=C(/c1ccc2cc(OC)ccc2c1)C1CCCN(C2CCC(c3ccn[nH]3)CC2)C1
InChIInChI=1S/C27H34N4O2.C2H6/c1-32-25-12-9-20-16-22(6-5-21(20)17-25)27(30-33-2)23-4-3-15-31(18-23)24-10-7-19(8-11-24)26-13-14-28-29-26;1-2/h5-6,9,12-14,16-17,19,23-24H,3-4,7-8,10-11,15,18H2,1-2H3,(H,28,29);1-2H3/b30-27-;
InChIKeyIDTNDXSKESETJW-NHUYCKTKSA-N
XLogP6.39
TPSA62.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-4-yl)cyclohexyl]piperidin-3-yl]methanimine
CID 177314128
(E)-1-[(3R)-1-cyclopentylpiperidin-3-yl]-N-methoxy-1-(6-methoxynaphthalen-2-yl)methanimine
CID 172914172
(E)-1-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methoxy-1-(6-methoxynaphthalen-2-yl)methanimine
CID 177313915
[3-[3-[(E)-N-methoxy-C-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]cyclohexyl]urea
CID 177313885
(E)-1-(1-cyclopentylpiperidin-3-yl)-1-(6-methoxynaphthalen-2-yl)-N-[(4-methoxyphenyl)methoxy]methanimine;(E)-1-(1-cyclopentylpiperidin-3-yl)-1-(6-methoxynaphthalen-2-yl)-N-pyridin-2-yloxymethanimine
CID 177313974
(E)-1-[1-(4-ethoxycyclohexyl)piperidin-3-yl]-N-(methoxymethyl)-1-(6-methoxynaphthalen-2-yl)methanimine
CID 177314104
N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[(3R)-piperidin-3-yl]methanimine
CID 177313970
4-[3-[(E)-N-methoxy-C-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]-N-methylbutanamide
CID 177314075
ethane;[1-(4-methoxycyclohexyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanimine
CID 177313994
(6-methoxynaphthalen-2-yl)-(1-piperidin-3-ylpiperidin-3-yl)methanone
CID 177314157
(6-methoxynaphthalen-2-yl)-[1-(thian-4-yl)piperidin-3-yl]methanimine
CID 177313888
einsteinium;4-[3-[(E)-N-hydroxy-C-(2-methoxyquinolin-6-yl)carbonimidoyl]piperidin-1-yl]cyclohexan-1-ol
CID 177313902

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-5-yl)cyclohexyl]piperidin-3-yl]methanimine?
The IUPAC name of ethane;(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-5-yl)cyclohexyl]piperidin-3-yl]methanimine (CID 177314116) is ethane;(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-5-yl)cyclohexyl]piperidin-3-yl]methanimine.
What is the SMILES notation for ethane;(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-5-yl)cyclohexyl]piperidin-3-yl]methanimine?
The canonical SMILES for ethane;(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-5-yl)cyclohexyl]piperidin-3-yl]methanimine is CC.CO/N=C(/c1ccc2cc(OC)ccc2c1)C1CCCN(C2CCC(c3ccn[nH]3)CC2)C1.
What is the InChIKey of ethane;(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-5-yl)cyclohexyl]piperidin-3-yl]methanimine?
The InChIKey is IDTNDXSKESETJW-NHUYCKTKSA-N. The full InChI is InChI=1S/C27H34N4O2.C2H6/c1-32-25-12-9-20-16-22(6-5-21(20)17-25)27(30-33-2)23-4-3-15-31(18-23)24-10-7-19(8-11-24)26-13-14-28-29-26;1-2/h5-6,9,12-14,16-17,19,23-24H,3-4,7-8,10-11,15,18H2,1-2H3,(H,28,29);1-2H3/b30-27-;.
What are the key properties of ethane;(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-5-yl)cyclohexyl]piperidin-3-yl]methanimine?
ethane;(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-5-yl)cyclohexyl]piperidin-3-yl]methanimine has a molecular weight of 476.67 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-5-yl)cyclohexyl]piperidin-3-yl]methanimine is sourced from PubChem (CID 177314116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).