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

C27H40N4O — CID 174525535

IUPACN-(3-amino-2,2-dimethylpropyl)-2-ethyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
SMILES[H]/N=C(/N(CC(C)(C)CN)c1ccc(OCc2ccc(C)cc2)cc1)N1CCCCC1CC
InChIInChI=1S/C27H40N4O/c1-5-23-8-6-7-17-30(23)26(29)31(20-27(3,4)19-28)24-13-15-25(16-14-24)32-18-22-11-9-21(2)10-12-22/h9-16,23,29H,5-8,17-20,28H2,1-4H3/b29-26+
InChIKeyKJIAFJWOAGBTNB-PBBVDAKRSA-N
MW436.64 g/mol
LogP5.56
Rot. Bonds8

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

N-(3-amino-2,2-dimethylpropyl)-2-ethyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide (PubChem CID 174525535) has the molecular formula C27H40N4O and a molecular weight of 436.64 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-2-ethyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-2-ethyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
PubChem CID174525535
Molecular FormulaC27H40N4O
Molecular Weight436.64 g/mol
Exact Mass436.32
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-2-ethyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
SMILES[H]/N=C(/N(CC(C)(C)CN)c1ccc(OCc2ccc(C)cc2)cc1)N1CCCCC1CC
InChIInChI=1S/C27H40N4O/c1-5-23-8-6-7-17-30(23)26(29)31(20-27(3,4)19-28)24-13-15-25(16-14-24)32-18-22-11-9-21(2)10-12-22/h9-16,23,29H,5-8,17-20,28H2,1-4H3/b29-26+
InChIKeyKJIAFJWOAGBTNB-PBBVDAKRSA-N
XLogP5.56
TPSA65.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 55.56
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)-N-[4-[(4-cyanophenyl)methoxy]phenyl]-2-methylpiperidine-1-carboximidamide
CID 174525534
N-(3-amino-2,2-dimethylpropyl)-4-benzyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
CID 175247974
N-(3-amino-2,2-dimethylpropyl)-3-methyl-N-(4-propoxyphenyl)piperidine-1-carboximidamide
CID 175250986
N-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-N-(4-methylphenyl)acetamide
CID 113124001
(2-ethylpiperidin-1-yl)-[4-(phenoxymethyl)phenyl]methanone
CID 55334521
N-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-N-(4-methylphenyl)acetamide
CID 113167733
2-[4-(aminomethyl)phenoxy]-1-(2-ethylazepan-1-yl)ethanone
CID 104688680
N-(4-ethoxyphenyl)-N-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 113173923
N-ethyl-N-(4-methylphenyl)cyclopentanecarboximidamide
CID 63176335
1-(2-ethylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 78762202
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-1-(2-ethylpiperidin-1-yl)ethanone;hydrochloride
CID 119928683
1-(2-ethylpiperidin-1-yl)-3-[(4-methylphenyl)methylamino]propan-1-one
CID 109019962

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-2-ethyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-2-ethyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide (CID 174525535) is N-(3-amino-2,2-dimethylpropyl)-2-ethyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-2-ethyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-2-ethyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide is [H]/N=C(/N(CC(C)(C)CN)c1ccc(OCc2ccc(C)cc2)cc1)N1CCCCC1CC.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-2-ethyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide?
The InChIKey is KJIAFJWOAGBTNB-PBBVDAKRSA-N. The full InChI is InChI=1S/C27H40N4O/c1-5-23-8-6-7-17-30(23)26(29)31(20-27(3,4)19-28)24-13-15-25(16-14-24)32-18-22-11-9-21(2)10-12-22/h9-16,23,29H,5-8,17-20,28H2,1-4H3/b29-26+.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-2-ethyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide?
N-(3-amino-2,2-dimethylpropyl)-2-ethyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide has a molecular weight of 436.64 g/mol, XLogP of 5.56, 8 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)-2-ethyl-N-[4-[(4-methylphenyl)methoxy]phenyl]piperidine-1-carboximidamide is sourced from PubChem (CID 174525535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).