[3-[3-[(E)-N-methoxy-C-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]cyclohexyl]urea

C25H34N4O3 — CID 177313885

IUPAC[3-[3-[(E)-N-methoxy-C-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]cyclohexyl]urea
SMILESCO/N=C(/c1ccc2cc(OC)ccc2c1)C1CCCN(C2CCCC(NC(N)=O)C2)C1
InChIInChI=1S/C25H34N4O3/c1-31-23-11-10-17-13-19(9-8-18(17)14-23)24(28-32-2)20-5-4-12-29(16-20)22-7-3-6-21(15-22)27-25(26)30/h8-11,13-14,20-22H,3-7,12,15-16H2,1-2H3,(H3,26,27,30)/b28-24-
InChIKeyPFNYGZNLBNQLLH-COOPMVRXSA-N
MW438.57 g/mol
LogP3.89
Rot. Bonds6

About [3-[3-[(E)-N-methoxy-C-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]cyclohexyl]urea

[3-[3-[(E)-N-methoxy-C-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]cyclohexyl]urea (PubChem CID 177313885) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is [3-[3-[(E)-N-methoxy-C-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]cyclohexyl]urea.

Molecular Properties

Compound Name[3-[3-[(E)-N-methoxy-C-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]cyclohexyl]urea
PubChem CID177313885
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name[3-[3-[(E)-N-methoxy-C-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]cyclohexyl]urea
SMILESCO/N=C(/c1ccc2cc(OC)ccc2c1)C1CCCN(C2CCCC(NC(N)=O)C2)C1
InChIInChI=1S/C25H34N4O3/c1-31-23-11-10-17-13-19(9-8-18(17)14-23)24(28-32-2)20-5-4-12-29(16-20)22-7-3-6-21(15-22)27-25(26)30/h8-11,13-14,20-22H,3-7,12,15-16H2,1-2H3,(H3,26,27,30)/b28-24-
InChIKeyPFNYGZNLBNQLLH-COOPMVRXSA-N
XLogP3.89
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.89
H-Bond Donors ≤ 52
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)-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
4-[3-[(E)-N-methoxy-C-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]-N-methylbutanamide
CID 177314075
(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-4-yl)cyclohexyl]piperidin-3-yl]methanimine
CID 177314128
ethane;(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-[4-(1H-pyrazol-5-yl)cyclohexyl]piperidin-3-yl]methanimine
CID 177314116
(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
(6-methoxynaphthalen-2-yl)-(1-piperidin-3-ylpiperidin-3-yl)methanone
CID 177314157
N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[(3R)-piperidin-3-yl]methanimine
CID 177313970
(E)-1-[1-(4-ethoxycyclohexyl)piperidin-3-yl]-N-(methoxymethyl)-1-(6-methoxynaphthalen-2-yl)methanimine
CID 177314104
ethane;4-[2-[3-[(E)-N-methoxy-C-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]ethyl]benzamide;(E)-N-methoxy-1-(6-methoxynaphthalen-2-yl)-1-[1-(2-phenylethyl)piperidin-3-yl]methanimine;(6-methoxynaphthalen-2-yl)-[1-(2-phenylethyl)piperidin-3-yl]methanimine
CID 177314113
N-cyclopropyl-2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]acetamide
CID 56919001
(1-cyclobutylpiperidin-3-yl)-(2,4-dimethoxyphenyl)methanone
CID 45214819

Frequently Asked Questions

What is the IUPAC name of [3-[3-[(E)-N-methoxy-C-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]cyclohexyl]urea?
The IUPAC name of [3-[3-[(E)-N-methoxy-C-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]cyclohexyl]urea (CID 177313885) is [3-[3-[(E)-N-methoxy-C-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]cyclohexyl]urea.
What is the SMILES notation for [3-[3-[(E)-N-methoxy-C-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]cyclohexyl]urea?
The canonical SMILES for [3-[3-[(E)-N-methoxy-C-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]cyclohexyl]urea is CO/N=C(/c1ccc2cc(OC)ccc2c1)C1CCCN(C2CCCC(NC(N)=O)C2)C1.
What is the InChIKey of [3-[3-[(E)-N-methoxy-C-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]cyclohexyl]urea?
The InChIKey is PFNYGZNLBNQLLH-COOPMVRXSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-31-23-11-10-17-13-19(9-8-18(17)14-23)24(28-32-2)20-5-4-12-29(16-20)22-7-3-6-21(15-22)27-25(26)30/h8-11,13-14,20-22H,3-7,12,15-16H2,1-2H3,(H3,26,27,30)/b28-24-.
What are the key properties of [3-[3-[(E)-N-methoxy-C-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]cyclohexyl]urea?
[3-[3-[(E)-N-methoxy-C-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]cyclohexyl]urea has a molecular weight of 438.57 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(E)-N-methoxy-C-(6-methoxynaphthalen-2-yl)carbonimidoyl]piperidin-1-yl]cyclohexyl]urea is sourced from PubChem (CID 177313885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).