N-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide

C32H42N4O — CID 175247974

IUPACN-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N1CCC(Cc2ccccc2)CC1)N(CC(C)(C)CN)c1ccc(OCc2ccc(C)cc2)cc1
InChIInChI=1S/C32H42N4O/c1-25-9-11-28(12-10-25)22-37-30-15-13-29(14-16-30)36(24-32(2,3)23-33)31(34)35-19-17-27(18-20-35)21-26-7-5-4-6-8-26/h4-16,27,34H,17-24,33H2,1-3H3/b34-31+
InChIKeyAPQMPNBQWWRPDP-WUVHBKSUSA-N
MW498.72 g/mol
LogP6.25
Rot. Bonds9

About N-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide

N-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide (PubChem CID 175247974) has the molecular formula C32H42N4O and a molecular weight of 498.72 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
PubChem CID175247974
Molecular FormulaC32H42N4O
Molecular Weight498.72 g/mol
Exact Mass498.34
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N1CCC(Cc2ccccc2)CC1)N(CC(C)(C)CN)c1ccc(OCc2ccc(C)cc2)cc1
InChIInChI=1S/C32H42N4O/c1-25-9-11-28(12-10-25)22-37-30-15-13-29(14-16-30)36(24-32(2,3)23-33)31(34)35-19-17-27(18-20-35)21-26-7-5-4-6-8-26/h4-16,27,34H,17-24,33H2,1-3H3/b34-31+
InChIKeyAPQMPNBQWWRPDP-WUVHBKSUSA-N
XLogP6.25
TPSA65.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.72
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-(3-amino-2,2-dimethylpropyl)-2-ethyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
CID 174525535
N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
CID 174511490
N-(3-amino-2,2-dimethylpropyl)-N-[4-[(4-cyanophenyl)methoxy]phenyl]-2-methylpiperidine-1-carboximidamide
CID 174525534
N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-(4-propoxyphenyl)piperidine-1-carboximidamide
CID 175250986
N-(3-aminopropyl)-3-(hydroxymethyl)-N-(4-phenylmethoxyphenyl)piperidine-1-carboximidamide
CID 174525506
N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide
CID 69003243
N-(3-aminopropyl)-4-methyl-N-[4-[(2-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
CID 174525515
1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one
CID 124749146
1-[(4-tert-butylphenyl)methyl]-1-(4-phenylmethoxyphenyl)guanidine;hydrochloride
CID 22675800
N-(3-aminopropyl)-3-methyl-N-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]piperidine-1-carboximidamide
CID 174525821
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
N'-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-(2-cyclohexylethoxy)phenyl]piperidine-1-carboximidamide
CID 69003801

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide (CID 175247974) is N-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide is [H]/N=C(\N1CCC(Cc2ccccc2)CC1)N(CC(C)(C)CN)c1ccc(OCc2ccc(C)cc2)cc1.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide?
The InChIKey is APQMPNBQWWRPDP-WUVHBKSUSA-N. The full InChI is InChI=1S/C32H42N4O/c1-25-9-11-28(12-10-25)22-37-30-15-13-29(14-16-30)36(24-32(2,3)23-33)31(34)35-19-17-27(18-20-35)21-26-7-5-4-6-8-26/h4-16,27,34H,17-24,33H2,1-3H3/b34-31+.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide?
N-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide has a molecular weight of 498.72 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide is sourced from PubChem (CID 175247974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).