N-(2-naphthalen-1-ylethyl)-3-[4-(pyrrolidine-1-carboximidoyl)phenyl]cyclohexan-1-amine

C29H35N3 — CID 68738369

IUPACN-(2-naphthalen-1-ylethyl)-3-[4-(pyrrolidine-1-carboximidoyl)phenyl]cyclohexan-1-amine
SMILES[H]/N=C(/c1ccc(C2CCCC(NCCc3cccc4ccccc34)C2)cc1)N1CCCC1
InChIInChI=1S/C29H35N3/c30-29(32-19-3-4-20-32)25-15-13-22(14-16-25)26-10-6-11-27(21-26)31-18-17-24-9-5-8-23-7-1-2-12-28(23)24/h1-2,5,7-9,12-16,26-27,30-31H,3-4,6,10-11,17-21H2/b30-29-
InChIKeyPEGCDTGNTIYCLY-FLWNBWAVSA-N
MW425.62 g/mol
LogP6.12
Rot. Bonds6

About N-(2-naphthalen-1-ylethyl)-3-[4-(pyrrolidine-1-carboximidoyl)phenyl]cyclohexan-1-amine

N-(2-naphthalen-1-ylethyl)-3-[4-(pyrrolidine-1-carboximidoyl)phenyl]cyclohexan-1-amine (PubChem CID 68738369) has the molecular formula C29H35N3 and a molecular weight of 425.62 g/mol. Its IUPAC name is N-(2-naphthalen-1-ylethyl)-3-[4-(pyrrolidine-1-carboximidoyl)phenyl]cyclohexan-1-amine.

Molecular Properties

Compound NameN-(2-naphthalen-1-ylethyl)-3-[4-(pyrrolidine-1-carboximidoyl)phenyl]cyclohexan-1-amine
PubChem CID68738369
Molecular FormulaC29H35N3
Molecular Weight425.62 g/mol
Exact Mass425.28
IUPAC NameN-(2-naphthalen-1-ylethyl)-3-[4-(pyrrolidine-1-carboximidoyl)phenyl]cyclohexan-1-amine
SMILES[H]/N=C(/c1ccc(C2CCCC(NCCc3cccc4ccccc34)C2)cc1)N1CCCC1
InChIInChI=1S/C29H35N3/c30-29(32-19-3-4-20-32)25-15-13-22(14-16-25)26-10-6-11-27(21-26)31-18-17-24-9-5-8-23-7-1-2-12-28(23)24/h1-2,5,7-9,12-16,26-27,30-31H,3-4,6,10-11,17-21H2/b30-29-
InChIKeyPEGCDTGNTIYCLY-FLWNBWAVSA-N
XLogP6.12
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1H-imidazol-2-yl)phenyl]-N-(2-naphthalen-1-ylethyl)cyclohexan-1-amine
CID 68736142
3-(4-morpholin-4-ylsulfonylphenyl)-N-(2-naphthalen-1-ylethyl)cycloheptan-1-amine
CID 68737457
N'-[5-[(1R,3S)-3-(2-naphthalen-1-ylethylamino)cyclopentyl]-2-pyridinyl]ethane-1,2-diamine
CID 123935611
4-(2-naphthalen-1-ylethylamino)cyclohexane-1-carboxylic acid
CID 122031153
N-(2-naphthalen-1-ylethyl)piperidin-4-amine
CID 115118495
N-methyl-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide
CID 141396256
N-hydroxy-4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide
CID 42624000
[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methanol
CID 42624182
3-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)azepane-1-carboxamide
CID 121146736
3-methyl-N-(naphthalen-1-ylmethyl)cyclohexan-1-amine
CID 43317418
2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]acetic acid
CID 59617292
3-(4-iodophenyl)-N-(1-naphthalen-1-ylethyl)cyclohexan-1-amine
CID 68779176

Frequently Asked Questions

What is the IUPAC name of N-(2-naphthalen-1-ylethyl)-3-[4-(pyrrolidine-1-carboximidoyl)phenyl]cyclohexan-1-amine?
The IUPAC name of N-(2-naphthalen-1-ylethyl)-3-[4-(pyrrolidine-1-carboximidoyl)phenyl]cyclohexan-1-amine (CID 68738369) is N-(2-naphthalen-1-ylethyl)-3-[4-(pyrrolidine-1-carboximidoyl)phenyl]cyclohexan-1-amine.
What is the SMILES notation for N-(2-naphthalen-1-ylethyl)-3-[4-(pyrrolidine-1-carboximidoyl)phenyl]cyclohexan-1-amine?
The canonical SMILES for N-(2-naphthalen-1-ylethyl)-3-[4-(pyrrolidine-1-carboximidoyl)phenyl]cyclohexan-1-amine is [H]/N=C(/c1ccc(C2CCCC(NCCc3cccc4ccccc34)C2)cc1)N1CCCC1.
What is the InChIKey of N-(2-naphthalen-1-ylethyl)-3-[4-(pyrrolidine-1-carboximidoyl)phenyl]cyclohexan-1-amine?
The InChIKey is PEGCDTGNTIYCLY-FLWNBWAVSA-N. The full InChI is InChI=1S/C29H35N3/c30-29(32-19-3-4-20-32)25-15-13-22(14-16-25)26-10-6-11-27(21-26)31-18-17-24-9-5-8-23-7-1-2-12-28(23)24/h1-2,5,7-9,12-16,26-27,30-31H,3-4,6,10-11,17-21H2/b30-29-.
What are the key properties of N-(2-naphthalen-1-ylethyl)-3-[4-(pyrrolidine-1-carboximidoyl)phenyl]cyclohexan-1-amine?
N-(2-naphthalen-1-ylethyl)-3-[4-(pyrrolidine-1-carboximidoyl)phenyl]cyclohexan-1-amine has a molecular weight of 425.62 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-naphthalen-1-ylethyl)-3-[4-(pyrrolidine-1-carboximidoyl)phenyl]cyclohexan-1-amine is sourced from PubChem (CID 68738369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).