[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]urea

C20H23N5O4 — CID 168533530

IUPAC[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]urea
SMILESCOc1ccccc1C1CCN(c2ccc(C=NNC(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23N5O4/c1-29-19-5-3-2-4-16(19)15-8-10-24(11-9-15)17-7-6-14(12-18(17)25(27)28)13-22-23-20(21)26/h2-7,12-13,15H,8-11H2,1H3,(H3,21,23,26)
InChIKeyVAPWEWXTKNNBBB-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.99
Rot. Bonds6

About [[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]urea

[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]urea (PubChem CID 168533530) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is [[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]urea
PubChem CID168533530
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]urea
SMILESCOc1ccccc1C1CCN(c2ccc(C=NNC(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23N5O4/c1-29-19-5-3-2-4-16(19)15-8-10-24(11-9-15)17-7-6-14(12-18(17)25(27)28)13-22-23-20(21)26/h2-7,12-13,15H,8-11H2,1H3,(H3,21,23,26)
InChIKeyVAPWEWXTKNNBBB-UHFFFAOYSA-N
XLogP2.99
TPSA123.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-[2-[(2,2-dimethyl-3-oxido-1-oxobenzimidazol-1-ium-5-yl)methoxy]phenyl]methylideneamino]urea
CID 118717926
4-(2-Methoxyphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 2728019
N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126094001
N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126107187
N-[(E)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126237051
2-(4-Methylphenoxy)-N'-[(E)-[4-(morpholin-4-YL)-3-nitrophenyl]methylidene]acetohydrazide
CID 9595661
4-(2-Methoxyphenyl)-1-(2-nitro-4-propan-2-ylphenyl)piperidine
CID 21050996
1-(4-Tert-butyl-2-nitrophenyl)-4-(2-methoxyphenyl)piperidine
CID 58693502
(E)-1-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-4-methylpent-1-en-3-one
CID 68389996
1-(4-Ethyl-2-nitrophenyl)-4-(2-methoxyphenyl)piperidine
CID 71171497
3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 71464728
4-(2-Methoxyphenyl)-1-(4-methyl-2-nitrophenyl)piperidine
CID 142930452

Frequently Asked Questions

What is the IUPAC name of [[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]urea?
The IUPAC name of [[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]urea (CID 168533530) is [[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]urea.
What is the SMILES notation for [[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]urea?
The canonical SMILES for [[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]urea is COc1ccccc1C1CCN(c2ccc(C=NNC(N)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]urea?
The InChIKey is VAPWEWXTKNNBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-29-19-5-3-2-4-16(19)15-8-10-24(11-9-15)17-7-6-14(12-18(17)25(27)28)13-22-23-20(21)26/h2-7,12-13,15H,8-11H2,1H3,(H3,21,23,26).
What are the key properties of [[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]urea?
[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]urea has a molecular weight of 397.44 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]methylideneamino]urea is sourced from PubChem (CID 168533530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).