N-[3-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)phenyl]formamide;N-methyl-1-(4-methyl-3-pyridinyl)methanamine

C24H33N5O — CID 144999654

IUPACN-[3-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)phenyl]formamide;N-methyl-1-(4-methyl-3-pyridinyl)methanamine
SMILESCNCc1cnccc1C.[H]/N=C(/C1=C(N)CC(C)(C)CC1)c1cccc(NC=O)c1
InChIInChI=1S/C16H21N3O.C8H12N2/c1-16(2)7-6-13(14(17)9-16)15(18)11-4-3-5-12(8-11)19-10-20;1-7-3-4-10-6-8(7)5-9-2/h3-5,8,10,18H,6-7,9,17H2,1-2H3,(H,19,20);3-4,6,9H,5H2,1-2H3/b18-15+;
InChIKeyBQOSXRODENPHLS-FLNCGGNMSA-N
MW407.56 g/mol
LogP4.16
Rot. Bonds6

About N-[3-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)phenyl]formamide;N-methyl-1-(4-methyl-3-pyridinyl)methanamine

N-[3-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)phenyl]formamide;N-methyl-1-(4-methyl-3-pyridinyl)methanamine (PubChem CID 144999654) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[3-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)phenyl]formamide;N-methyl-1-(4-methyl-3-pyridinyl)methanamine.

Molecular Properties

Compound NameN-[3-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)phenyl]formamide;N-methyl-1-(4-methyl-3-pyridinyl)methanamine
PubChem CID144999654
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC NameN-[3-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)phenyl]formamide;N-methyl-1-(4-methyl-3-pyridinyl)methanamine
SMILESCNCc1cnccc1C.[H]/N=C(/C1=C(N)CC(C)(C)CC1)c1cccc(NC=O)c1
InChIInChI=1S/C16H21N3O.C8H12N2/c1-16(2)7-6-13(14(17)9-16)15(18)11-4-3-5-12(8-11)19-10-20;1-7-3-4-10-6-8(7)5-9-2/h3-5,8,10,18H,6-7,9,17H2,1-2H3,(H,19,20);3-4,6,9H,5H2,1-2H3/b18-15+;
InChIKeyBQOSXRODENPHLS-FLNCGGNMSA-N
XLogP4.16
TPSA103.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)phenyl]formamide;N-methyl-1-(4-methyl-3-pyridinyl)methanamine?
The IUPAC name of N-[3-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)phenyl]formamide;N-methyl-1-(4-methyl-3-pyridinyl)methanamine (CID 144999654) is N-[3-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)phenyl]formamide;N-methyl-1-(4-methyl-3-pyridinyl)methanamine.
What is the SMILES notation for N-[3-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)phenyl]formamide;N-methyl-1-(4-methyl-3-pyridinyl)methanamine?
The canonical SMILES for N-[3-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)phenyl]formamide;N-methyl-1-(4-methyl-3-pyridinyl)methanamine is CNCc1cnccc1C.[H]/N=C(/C1=C(N)CC(C)(C)CC1)c1cccc(NC=O)c1.
What is the InChIKey of N-[3-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)phenyl]formamide;N-methyl-1-(4-methyl-3-pyridinyl)methanamine?
The InChIKey is BQOSXRODENPHLS-FLNCGGNMSA-N. The full InChI is InChI=1S/C16H21N3O.C8H12N2/c1-16(2)7-6-13(14(17)9-16)15(18)11-4-3-5-12(8-11)19-10-20;1-7-3-4-10-6-8(7)5-9-2/h3-5,8,10,18H,6-7,9,17H2,1-2H3,(H,19,20);3-4,6,9H,5H2,1-2H3/b18-15+;.
What are the key properties of N-[3-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)phenyl]formamide;N-methyl-1-(4-methyl-3-pyridinyl)methanamine?
N-[3-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)phenyl]formamide;N-methyl-1-(4-methyl-3-pyridinyl)methanamine has a molecular weight of 407.56 g/mol, XLogP of 4.16, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-4,4-dimethylcyclohexene-1-carboximidoyl)phenyl]formamide;N-methyl-1-(4-methyl-3-pyridinyl)methanamine is sourced from PubChem (CID 144999654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).