N-ethyl-4-[(5-formyl-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboxamide

C16H23N3O4 — CID 164890348

IUPACN-ethyl-4-[(5-formyl-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(Cc2cc(C=O)cc(OC)c2O)CC1
InChIInChI=1S/C16H23N3O4/c1-3-17-16(22)19-6-4-18(5-7-19)10-13-8-12(11-20)9-14(23-2)15(13)21/h8-9,11,21H,3-7,10H2,1-2H3,(H,17,22)
InChIKeyPRDWWNPEEQWWFL-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.06
Rot. Bonds5

About N-ethyl-4-[(5-formyl-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboxamide

N-ethyl-4-[(5-formyl-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboxamide (PubChem CID 164890348) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-ethyl-4-[(5-formyl-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[(5-formyl-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboxamide
PubChem CID164890348
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC NameN-ethyl-4-[(5-formyl-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(Cc2cc(C=O)cc(OC)c2O)CC1
InChIInChI=1S/C16H23N3O4/c1-3-17-16(22)19-6-4-18(5-7-19)10-13-8-12(11-20)9-14(23-2)15(13)21/h8-9,11,21H,3-7,10H2,1-2H3,(H,17,22)
InChIKeyPRDWWNPEEQWWFL-UHFFFAOYSA-N
XLogP1.06
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(1E,6E)-1,7-bis[4-hydroxy-3-methoxy-5-(piperazin-1-ylmethyl)phenyl]hepta-1,6-diene-3,5-dione
CID 16722591
(2E,5E)-2,5-bis[[4-hydroxy-3-methoxy-5-(piperidin-1-ylmethyl)phenyl]methylidene]cyclopentan-1-one
CID 155927722
3-ethoxy-4-hydroxy-5-methoxybenzaldehyde
CID 58629750
N-benzyl-4-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 858309
N,4-diethylpiperazine-1-carboxamide
CID 22309084
dimethyl 4-[4-hydroxy-3-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11798168
4-methoxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzaldehyde
CID 62018518
N-ethyl-4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazine-1-carboxamide
CID 78818674
methanol;3-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde
CID 143409868
1-[(5-formyl-2-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 62034824
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 141229851
N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;molecular hydrogen
CID 143541774

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(5-formyl-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-ethyl-4-[(5-formyl-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboxamide (CID 164890348) is N-ethyl-4-[(5-formyl-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[(5-formyl-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-ethyl-4-[(5-formyl-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboxamide is CCNC(=O)N1CCN(Cc2cc(C=O)cc(OC)c2O)CC1.
What is the InChIKey of N-ethyl-4-[(5-formyl-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is PRDWWNPEEQWWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-3-17-16(22)19-6-4-18(5-7-19)10-13-8-12(11-20)9-14(23-2)15(13)21/h8-9,11,21H,3-7,10H2,1-2H3,(H,17,22).
What are the key properties of N-ethyl-4-[(5-formyl-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboxamide?
N-ethyl-4-[(5-formyl-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 321.38 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(5-formyl-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 164890348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).