(3R)-1-benzyl-2,2-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidin-3-amine

C27H40N4 — CID 97339194

IUPAC(3R)-1-benzyl-2,2-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidin-3-amine
SMILESCN1CCN(CCc2ccc(N[C@@H]3CCCN(Cc4ccccc4)C3(C)C)cc2)CC1
InChIInChI=1S/C27H40N4/c1-27(2)26(10-7-16-31(27)22-24-8-5-4-6-9-24)28-25-13-11-23(12-14-25)15-17-30-20-18-29(3)19-21-30/h4-6,8-9,11-14,26,28H,7,10,15-22H2,1-3H3/t26-/m1/s1
InChIKeyIBHDWMCBTNUVKR-AREMUKBSSA-N
MW420.65 g/mol
LogP4.33
Rot. Bonds7

About (3R)-1-benzyl-2,2-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidin-3-amine

(3R)-1-benzyl-2,2-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidin-3-amine (PubChem CID 97339194) has the molecular formula C27H40N4 and a molecular weight of 420.65 g/mol. Its IUPAC name is (3R)-1-benzyl-2,2-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-benzyl-2,2-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidin-3-amine
PubChem CID97339194
Molecular FormulaC27H40N4
Molecular Weight420.65 g/mol
Exact Mass420.33
IUPAC Name(3R)-1-benzyl-2,2-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidin-3-amine
SMILESCN1CCN(CCc2ccc(N[C@@H]3CCCN(Cc4ccccc4)C3(C)C)cc2)CC1
InChIInChI=1S/C27H40N4/c1-27(2)26(10-7-16-31(27)22-24-8-5-4-6-9-24)28-25-13-11-23(12-14-25)15-17-30-20-18-29(3)19-21-30/h4-6,8-9,11-14,26,28H,7,10,15-22H2,1-3H3/t26-/m1/s1
InChIKeyIBHDWMCBTNUVKR-AREMUKBSSA-N
XLogP4.33
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.65
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]hydroxylamine
CID 143042806
2,2-dimethyl-1-(2-phenylethyl)piperidine-3-carboxylic acid
CID 117019433
N-(2,2-dimethylcyclopentyl)-4-(pyrrolidin-1-ylmethyl)aniline
CID 79860710
N-(4-nitrophenyl)-1-(2-phenylethyl)piperidin-4-amine
CID 12741863
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
1-(2-chloroethyl)-4-(2-phenylethyl)piperazine
CID 10264250
1-benzyl-2,2-dimethylpyrrolidin-3-ol
CID 83848241
1-benzyl-3-bromo-2,2-dimethylpyrrolidine
CID 130979463
1-methyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-amine
CID 43684534
4-methyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-amine
CID 83010441
2,2-dimethyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168538214
2,2-dimethyl-1-(2-phenylethyl)pyrrolidin-3-amine
CID 117016985

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-2,2-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidin-3-amine?
The IUPAC name of (3R)-1-benzyl-2,2-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidin-3-amine (CID 97339194) is (3R)-1-benzyl-2,2-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidin-3-amine.
What is the SMILES notation for (3R)-1-benzyl-2,2-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidin-3-amine?
The canonical SMILES for (3R)-1-benzyl-2,2-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidin-3-amine is CN1CCN(CCc2ccc(N[C@@H]3CCCN(Cc4ccccc4)C3(C)C)cc2)CC1.
What is the InChIKey of (3R)-1-benzyl-2,2-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidin-3-amine?
The InChIKey is IBHDWMCBTNUVKR-AREMUKBSSA-N. The full InChI is InChI=1S/C27H40N4/c1-27(2)26(10-7-16-31(27)22-24-8-5-4-6-9-24)28-25-13-11-23(12-14-25)15-17-30-20-18-29(3)19-21-30/h4-6,8-9,11-14,26,28H,7,10,15-22H2,1-3H3/t26-/m1/s1.
What are the key properties of (3R)-1-benzyl-2,2-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidin-3-amine?
(3R)-1-benzyl-2,2-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidin-3-amine has a molecular weight of 420.65 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-2,2-dimethyl-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]piperidin-3-amine is sourced from PubChem (CID 97339194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).