N-[[4-(aminomethyl)cyclohexyl]methylidene]-6-(chloromethyl)-3-phenyladamantane-1-carboxamide

C26H35ClN2O — CID 162754618

IUPACN-[[4-(aminomethyl)cyclohexyl]methylidene]-6-(chloromethyl)-3-phenyladamantane-1-carboxamide
SMILESNCC1CCC(/C=N/C(=O)C23CC4CC(c5ccccc5)(CC(C2)C4CCl)C3)CC1
InChIInChI=1S/C26H35ClN2O/c27-14-23-20-10-25(22-4-2-1-3-5-22)11-21(23)13-26(12-20,17-25)24(30)29-16-19-8-6-18(15-28)7-9-19/h1-5,16,18-21,23H,6-15,17,28H2/b29-16+
InChIKeyVDBLJGQARSRMRA-MUFRIFMGSA-N
MW427.03 g/mol
LogP5.35
Rot. Bonds5

About N-[[4-(aminomethyl)cyclohexyl]methylidene]-6-(chloromethyl)-3-phenyladamantane-1-carboxamide

N-[[4-(aminomethyl)cyclohexyl]methylidene]-6-(chloromethyl)-3-phenyladamantane-1-carboxamide (PubChem CID 162754618) has the molecular formula C26H35ClN2O and a molecular weight of 427.03 g/mol. Its IUPAC name is N-[[4-(aminomethyl)cyclohexyl]methylidene]-6-(chloromethyl)-3-phenyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)cyclohexyl]methylidene]-6-(chloromethyl)-3-phenyladamantane-1-carboxamide
PubChem CID162754618
Molecular FormulaC26H35ClN2O
Molecular Weight427.03 g/mol
Exact Mass426.24
IUPAC NameN-[[4-(aminomethyl)cyclohexyl]methylidene]-6-(chloromethyl)-3-phenyladamantane-1-carboxamide
SMILESNCC1CCC(/C=N/C(=O)C23CC4CC(c5ccccc5)(CC(C2)C4CCl)C3)CC1
InChIInChI=1S/C26H35ClN2O/c27-14-23-20-10-25(22-4-2-1-3-5-22)11-21(23)13-26(12-20,17-25)24(30)29-16-19-8-6-18(15-28)7-9-19/h1-5,16,18-21,23H,6-15,17,28H2/b29-16+
InChIKeyVDBLJGQARSRMRA-MUFRIFMGSA-N
XLogP5.35
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.03
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide
CID 162525268
N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide
CID 162525714
N-[(4-aminocyclohexyl)methylidene]-3-phenyl-6-propyladamantane-1-carbothioamide
CID 162754434
N-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide
CID 175630052
N-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide
CID 175633191
(7R)-N-[[4-(aminomethyl)cyclohexyl]methylidene]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 166985132
N-[4-(aminomethyl)cyclohexyl]-6-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide
CID 175627195
6-(cyclopropylmethyl)-N-methylidene-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 166985401
N-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide
CID 171762359
(7R)-N-(4-aminocyclohexyl)-6-ethyl-3-phenyladamantane-1-carboxamide
CID 162754679
N-[[4-(aminomethyl)cyclohexyl]methylidene]-3-phenyl-6-phenylsulfanyltricyclo[3.3.0.03,7]octane-1-carbothioamide
CID 166985140
N-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide
CID 162525661

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methylidene]-6-(chloromethyl)-3-phenyladamantane-1-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methylidene]-6-(chloromethyl)-3-phenyladamantane-1-carboxamide (CID 162754618) is N-[[4-(aminomethyl)cyclohexyl]methylidene]-6-(chloromethyl)-3-phenyladamantane-1-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)cyclohexyl]methylidene]-6-(chloromethyl)-3-phenyladamantane-1-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)cyclohexyl]methylidene]-6-(chloromethyl)-3-phenyladamantane-1-carboxamide is NCC1CCC(/C=N/C(=O)C23CC4CC(c5ccccc5)(CC(C2)C4CCl)C3)CC1.
What is the InChIKey of N-[[4-(aminomethyl)cyclohexyl]methylidene]-6-(chloromethyl)-3-phenyladamantane-1-carboxamide?
The InChIKey is VDBLJGQARSRMRA-MUFRIFMGSA-N. The full InChI is InChI=1S/C26H35ClN2O/c27-14-23-20-10-25(22-4-2-1-3-5-22)11-21(23)13-26(12-20,17-25)24(30)29-16-19-8-6-18(15-28)7-9-19/h1-5,16,18-21,23H,6-15,17,28H2/b29-16+.
What are the key properties of N-[[4-(aminomethyl)cyclohexyl]methylidene]-6-(chloromethyl)-3-phenyladamantane-1-carboxamide?
N-[[4-(aminomethyl)cyclohexyl]methylidene]-6-(chloromethyl)-3-phenyladamantane-1-carboxamide has a molecular weight of 427.03 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)cyclohexyl]methylidene]-6-(chloromethyl)-3-phenyladamantane-1-carboxamide is sourced from PubChem (CID 162754618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).