N-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide

C27H41N3O2 — CID 175633191

IUPACN-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide
SMILESCCONCC1C2CC3(C(=O)NC4CCC(CN)CC4)CC1CC(c1ccccc1)(C2)C3
InChIInChI=1S/C27H41N3O2/c1-2-32-29-17-24-20-12-26(22-6-4-3-5-7-22)13-21(24)15-27(14-20,18-26)25(31)30-23-10-8-19(16-28)9-11-23/h3-7,19-21,23-24,29H,2,8-18,28H2,1H3,(H,30,31)
InChIKeyFNRGOPAATAJVDM-UHFFFAOYSA-N
MW439.64 g/mol
LogP3.93
Rot. Bonds8

About N-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide

N-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide (PubChem CID 175633191) has the molecular formula C27H41N3O2 and a molecular weight of 439.64 g/mol. Its IUPAC name is N-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide
PubChem CID175633191
Molecular FormulaC27H41N3O2
Molecular Weight439.64 g/mol
Exact Mass439.32
IUPAC NameN-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide
SMILESCCONCC1C2CC3(C(=O)NC4CCC(CN)CC4)CC1CC(c1ccccc1)(C2)C3
InChIInChI=1S/C27H41N3O2/c1-2-32-29-17-24-20-12-26(22-6-4-3-5-7-22)13-21(24)15-27(14-20,18-26)25(31)30-23-10-8-19(16-28)9-11-23/h3-7,19-21,23-24,29H,2,8-18,28H2,1H3,(H,30,31)
InChIKeyFNRGOPAATAJVDM-UHFFFAOYSA-N
XLogP3.93
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide?
The IUPAC name of N-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide (CID 175633191) is N-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide is CCONCC1C2CC3(C(=O)NC4CCC(CN)CC4)CC1CC(c1ccccc1)(C2)C3.
What is the InChIKey of N-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide?
The InChIKey is FNRGOPAATAJVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O2/c1-2-32-29-17-24-20-12-26(22-6-4-3-5-7-22)13-21(24)15-27(14-20,18-26)25(31)30-23-10-8-19(16-28)9-11-23/h3-7,19-21,23-24,29H,2,8-18,28H2,1H3,(H,30,31).
What are the key properties of N-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide?
N-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide has a molecular weight of 439.64 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide is sourced from PubChem (CID 175633191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).