N-[2-(1-adamantyl)ethyl]cyclohexanamine;(Z)-but-2-enedioic acid

C22H35NO4 — CID 12779960

IUPACN-[2-(1-adamantyl)ethyl]cyclohexanamine;(Z)-but-2-enedioic acid
SMILESC1CCC(NCCC23CC4CC(CC(C4)C2)C3)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H31N.C4H4O4/c1-2-4-17(5-3-1)19-7-6-18-11-14-8-15(12-18)10-16(9-14)13-18;5-3(6)1-2-4(7)8/h14-17,19H,1-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOCJLEABJUHLRGX-BTJKTKAUSA-N
MW377.53 g/mol
LogP4.23
Rot. Bonds6

About N-[2-(1-adamantyl)ethyl]cyclohexanamine;(Z)-but-2-enedioic acid

N-[2-(1-adamantyl)ethyl]cyclohexanamine;(Z)-but-2-enedioic acid (PubChem CID 12779960) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]cyclohexanamine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]cyclohexanamine;(Z)-but-2-enedioic acid
PubChem CID12779960
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC NameN-[2-(1-adamantyl)ethyl]cyclohexanamine;(Z)-but-2-enedioic acid
SMILESC1CCC(NCCC23CC4CC(CC(C4)C2)C3)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H31N.C4H4O4/c1-2-4-17(5-3-1)19-7-6-18-11-14-8-15(12-18)10-16(9-14)13-18;5-3(6)1-2-4(7)8/h14-17,19H,1-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOCJLEABJUHLRGX-BTJKTKAUSA-N
XLogP4.23
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-(1-adamantyl)ethyl]cyclohexanamine;(Z)-but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethyl]cyclohexanamine;(Z)-but-2-enedioic acid?
The IUPAC name of N-[2-(1-adamantyl)ethyl]cyclohexanamine;(Z)-but-2-enedioic acid (CID 12779960) is N-[2-(1-adamantyl)ethyl]cyclohexanamine;(Z)-but-2-enedioic acid.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]cyclohexanamine;(Z)-but-2-enedioic acid?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]cyclohexanamine;(Z)-but-2-enedioic acid is C1CCC(NCCC23CC4CC(CC(C4)C2)C3)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]cyclohexanamine;(Z)-but-2-enedioic acid?
The InChIKey is OCJLEABJUHLRGX-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H31N.C4H4O4/c1-2-4-17(5-3-1)19-7-6-18-11-14-8-15(12-18)10-16(9-14)13-18;5-3(6)1-2-4(7)8/h14-17,19H,1-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of N-[2-(1-adamantyl)ethyl]cyclohexanamine;(Z)-but-2-enedioic acid?
N-[2-(1-adamantyl)ethyl]cyclohexanamine;(Z)-but-2-enedioic acid has a molecular weight of 377.53 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethyl]cyclohexanamine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 12779960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).