formaldehyde;N-(4-formylcyclohexyl)-N-[3-(3-hydroxybutyl)-4-(methylamino)phenyl]-N'-methyl-2-phenylethanimidamide;methanol

C29H43N3O4 — CID 142545965

IUPACformaldehyde;N-(4-formylcyclohexyl)-N-[3-(3-hydroxybutyl)-4-(methylamino)phenyl]-N'-methyl-2-phenylethanimidamide;methanol
SMILESC/N=C(\Cc1ccccc1)N(c1ccc(NC)c(CCC(C)O)c1)C1CCC(C=O)CC1.C=O.CO
InChIInChI=1S/C27H37N3O2.CH4O.CH2O/c1-20(32)9-12-23-18-25(15-16-26(23)28-2)30(24-13-10-22(19-31)11-14-24)27(29-3)17-21-7-5-4-6-8-21;2*1-2/h4-8,15-16,18-20,22,24,28,32H,9-14,17H2,1-3H3;2H,1H3;1H2/b29-27+;;
InChIKeySBYFXWOJOAQWGT-KDTMSCDUSA-N
MW497.68 g/mol
LogP4.30
Rot. Bonds9

About formaldehyde;N-(4-formylcyclohexyl)-N-[3-(3-hydroxybutyl)-4-(methylamino)phenyl]-N'-methyl-2-phenylethanimidamide;methanol

formaldehyde;N-(4-formylcyclohexyl)-N-[3-(3-hydroxybutyl)-4-(methylamino)phenyl]-N'-methyl-2-phenylethanimidamide;methanol (PubChem CID 142545965) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is formaldehyde;N-(4-formylcyclohexyl)-N-[3-(3-hydroxybutyl)-4-(methylamino)phenyl]-N'-methyl-2-phenylethanimidamide;methanol.

Molecular Properties

Compound Nameformaldehyde;N-(4-formylcyclohexyl)-N-[3-(3-hydroxybutyl)-4-(methylamino)phenyl]-N'-methyl-2-phenylethanimidamide;methanol
PubChem CID142545965
Molecular FormulaC29H43N3O4
Molecular Weight497.68 g/mol
Exact Mass497.33
IUPAC Nameformaldehyde;N-(4-formylcyclohexyl)-N-[3-(3-hydroxybutyl)-4-(methylamino)phenyl]-N'-methyl-2-phenylethanimidamide;methanol
SMILESC/N=C(\Cc1ccccc1)N(c1ccc(NC)c(CCC(C)O)c1)C1CCC(C=O)CC1.C=O.CO
InChIInChI=1S/C27H37N3O2.CH4O.CH2O/c1-20(32)9-12-23-18-25(15-16-26(23)28-2)30(24-13-10-22(19-31)11-14-24)27(29-3)17-21-7-5-4-6-8-21;2*1-2/h4-8,15-16,18-20,22,24,28,32H,9-14,17H2,1-3H3;2H,1H3;1H2/b29-27+;;
InChIKeySBYFXWOJOAQWGT-KDTMSCDUSA-N
XLogP4.30
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formaldehyde;N-(4-formylcyclohexyl)-N-[3-(3-hydroxybutyl)-4-(methylamino)phenyl]-N'-methyl-2-phenylethanimidamide;methanol?
The IUPAC name of formaldehyde;N-(4-formylcyclohexyl)-N-[3-(3-hydroxybutyl)-4-(methylamino)phenyl]-N'-methyl-2-phenylethanimidamide;methanol (CID 142545965) is formaldehyde;N-(4-formylcyclohexyl)-N-[3-(3-hydroxybutyl)-4-(methylamino)phenyl]-N'-methyl-2-phenylethanimidamide;methanol.
What is the SMILES notation for formaldehyde;N-(4-formylcyclohexyl)-N-[3-(3-hydroxybutyl)-4-(methylamino)phenyl]-N'-methyl-2-phenylethanimidamide;methanol?
The canonical SMILES for formaldehyde;N-(4-formylcyclohexyl)-N-[3-(3-hydroxybutyl)-4-(methylamino)phenyl]-N'-methyl-2-phenylethanimidamide;methanol is C/N=C(\Cc1ccccc1)N(c1ccc(NC)c(CCC(C)O)c1)C1CCC(C=O)CC1.C=O.CO.
What is the InChIKey of formaldehyde;N-(4-formylcyclohexyl)-N-[3-(3-hydroxybutyl)-4-(methylamino)phenyl]-N'-methyl-2-phenylethanimidamide;methanol?
The InChIKey is SBYFXWOJOAQWGT-KDTMSCDUSA-N. The full InChI is InChI=1S/C27H37N3O2.CH4O.CH2O/c1-20(32)9-12-23-18-25(15-16-26(23)28-2)30(24-13-10-22(19-31)11-14-24)27(29-3)17-21-7-5-4-6-8-21;2*1-2/h4-8,15-16,18-20,22,24,28,32H,9-14,17H2,1-3H3;2H,1H3;1H2/b29-27+;;.
What are the key properties of formaldehyde;N-(4-formylcyclohexyl)-N-[3-(3-hydroxybutyl)-4-(methylamino)phenyl]-N'-methyl-2-phenylethanimidamide;methanol?
formaldehyde;N-(4-formylcyclohexyl)-N-[3-(3-hydroxybutyl)-4-(methylamino)phenyl]-N'-methyl-2-phenylethanimidamide;methanol has a molecular weight of 497.68 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;N-(4-formylcyclohexyl)-N-[3-(3-hydroxybutyl)-4-(methylamino)phenyl]-N'-methyl-2-phenylethanimidamide;methanol is sourced from PubChem (CID 142545965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).