2-(2,3-dimethoxyphenyl)-N-imino-2-(4-phenylpiperidin-1-yl)ethanimidamide;formic acid;(1-methylpyrrolidin-3-yl)methanamine

C28H42N6O4 — CID 156796274

IUPAC2-(2,3-dimethoxyphenyl)-N-imino-2-(4-phenylpiperidin-1-yl)ethanimidamide;formic acid;(1-methylpyrrolidin-3-yl)methanamine
SMILESCN1CCC(CN)C1.O=CO.[H]/N=C(\N=N\[H])C(c1cccc(OC)c1OC)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H26N4O2.C6H14N2.CH2O2/c1-26-18-10-6-9-17(20(18)27-2)19(21(22)24-23)25-13-11-16(12-14-25)15-7-4-3-5-8-15;1-8-3-2-6(4-7)5-8;2-1-3/h3-10,16,19,22-23H,11-14H2,1-2H3;6H,2-5,7H2,1H3;1H,(H,2,3)/b22-21-,24-23+;;
InChIKeyKUQWDTSAKWGRAN-ZOJTXOBGSA-N
MW526.68 g/mol
LogP4.23
Rot. Bonds7

About 2-(2,3-dimethoxyphenyl)-N-imino-2-(4-phenylpiperidin-1-yl)ethanimidamide;formic acid;(1-methylpyrrolidin-3-yl)methanamine

2-(2,3-dimethoxyphenyl)-N-imino-2-(4-phenylpiperidin-1-yl)ethanimidamide;formic acid;(1-methylpyrrolidin-3-yl)methanamine (PubChem CID 156796274) has the molecular formula C28H42N6O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)-N-imino-2-(4-phenylpiperidin-1-yl)ethanimidamide;formic acid;(1-methylpyrrolidin-3-yl)methanamine.

Molecular Properties

Compound Name2-(2,3-dimethoxyphenyl)-N-imino-2-(4-phenylpiperidin-1-yl)ethanimidamide;formic acid;(1-methylpyrrolidin-3-yl)methanamine
PubChem CID156796274
Molecular FormulaC28H42N6O4
Molecular Weight526.68 g/mol
Exact Mass526.33
IUPAC Name2-(2,3-dimethoxyphenyl)-N-imino-2-(4-phenylpiperidin-1-yl)ethanimidamide;formic acid;(1-methylpyrrolidin-3-yl)methanamine
SMILESCN1CCC(CN)C1.O=CO.[H]/N=C(\N=N\[H])C(c1cccc(OC)c1OC)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H26N4O2.C6H14N2.CH2O2/c1-26-18-10-6-9-17(20(18)27-2)19(21(22)24-23)25-13-11-16(12-14-25)15-7-4-3-5-8-15;1-8-3-2-6(4-7)5-8;2-1-3/h3-10,16,19,22-23H,11-14H2,1-2H3;6H,2-5,7H2,1H3;1H,(H,2,3)/b22-21-,24-23+;;
InChIKeyKUQWDTSAKWGRAN-ZOJTXOBGSA-N
XLogP4.23
TPSA148.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(E)-[1-(2,3-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-2-ylidene]hydrazine
CID 156796304
N-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane
CID 156796118
(2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid
CID 97187301
N-amino-2-[4-[(Z)-1-amino-3-sulfanylideneprop-1-enyl]piperidin-1-yl]-2-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)ethanimidamide
CID 156796120
2-[1-[1-(2-methoxyphenyl)ethyl]piperidin-4-yl]acetic acid
CID 79606010
5-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-3-(2-phenylethyl)-1,2,4-oxadiazole
CID 156796129
2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid
CID 84747599
3-amino-2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117493379
3-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-5-(2-phenylethyl)-1,2,4-thiadiazole
CID 156796121
3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 1145568
[1-[2-amino-1-(2-methoxyphenyl)ethyl]pyrrolidin-3-yl]methanol
CID 112624382
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone
CID 119486223

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxyphenyl)-N-imino-2-(4-phenylpiperidin-1-yl)ethanimidamide;formic acid;(1-methylpyrrolidin-3-yl)methanamine?
The IUPAC name of 2-(2,3-dimethoxyphenyl)-N-imino-2-(4-phenylpiperidin-1-yl)ethanimidamide;formic acid;(1-methylpyrrolidin-3-yl)methanamine (CID 156796274) is 2-(2,3-dimethoxyphenyl)-N-imino-2-(4-phenylpiperidin-1-yl)ethanimidamide;formic acid;(1-methylpyrrolidin-3-yl)methanamine.
What is the SMILES notation for 2-(2,3-dimethoxyphenyl)-N-imino-2-(4-phenylpiperidin-1-yl)ethanimidamide;formic acid;(1-methylpyrrolidin-3-yl)methanamine?
The canonical SMILES for 2-(2,3-dimethoxyphenyl)-N-imino-2-(4-phenylpiperidin-1-yl)ethanimidamide;formic acid;(1-methylpyrrolidin-3-yl)methanamine is CN1CCC(CN)C1.O=CO.[H]/N=C(\N=N\[H])C(c1cccc(OC)c1OC)N1CCC(c2ccccc2)CC1.
What is the InChIKey of 2-(2,3-dimethoxyphenyl)-N-imino-2-(4-phenylpiperidin-1-yl)ethanimidamide;formic acid;(1-methylpyrrolidin-3-yl)methanamine?
The InChIKey is KUQWDTSAKWGRAN-ZOJTXOBGSA-N. The full InChI is InChI=1S/C21H26N4O2.C6H14N2.CH2O2/c1-26-18-10-6-9-17(20(18)27-2)19(21(22)24-23)25-13-11-16(12-14-25)15-7-4-3-5-8-15;1-8-3-2-6(4-7)5-8;2-1-3/h3-10,16,19,22-23H,11-14H2,1-2H3;6H,2-5,7H2,1H3;1H,(H,2,3)/b22-21-,24-23+;;.
What are the key properties of 2-(2,3-dimethoxyphenyl)-N-imino-2-(4-phenylpiperidin-1-yl)ethanimidamide;formic acid;(1-methylpyrrolidin-3-yl)methanamine?
2-(2,3-dimethoxyphenyl)-N-imino-2-(4-phenylpiperidin-1-yl)ethanimidamide;formic acid;(1-methylpyrrolidin-3-yl)methanamine has a molecular weight of 526.68 g/mol, XLogP of 4.23, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxyphenyl)-N-imino-2-(4-phenylpiperidin-1-yl)ethanimidamide;formic acid;(1-methylpyrrolidin-3-yl)methanamine is sourced from PubChem (CID 156796274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).