N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide

C24H33N2O2+ — CID 6963584

IUPACN-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESCC(C)(C)NC(=O)C1CC[NH+](Cc2cccc(OCc3ccccc3)c2)CC1
InChIInChI=1S/C24H32N2O2/c1-24(2,3)25-23(27)21-12-14-26(15-13-21)17-20-10-7-11-22(16-20)28-18-19-8-5-4-6-9-19/h4-11,16,21H,12-15,17-18H2,1-3H3,(H,25,27)/p+1
InChIKeyAPLBXJBOVAPHKG-UHFFFAOYSA-O
MW381.54 g/mol
LogP2.98
Rot. Bonds6

About N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide

N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide (PubChem CID 6963584) has the molecular formula C24H33N2O2+ and a molecular weight of 381.54 g/mol. Its IUPAC name is N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
PubChem CID6963584
Molecular FormulaC24H33N2O2+
Molecular Weight381.54 g/mol
Exact Mass381.25
IUPAC NameN-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESCC(C)(C)NC(=O)C1CC[NH+](Cc2cccc(OCc3ccccc3)c2)CC1
InChIInChI=1S/C24H32N2O2/c1-24(2,3)25-23(27)21-12-14-26(15-13-21)17-20-10-7-11-22(16-20)28-18-19-8-5-4-6-9-19/h4-11,16,21H,12-15,17-18H2,1-3H3,(H,25,27)/p+1
InChIKeyAPLBXJBOVAPHKG-UHFFFAOYSA-O
XLogP2.98
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 1076504
1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
CID 7233673
N-cyclopentyl-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6952865
N-butyl-1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7279485
4-[(3-phenylmethoxyphenyl)methyl]morpholin-4-ium
CID 7315778
2-methyl-N-[(3-phenylmethoxyphenyl)methyl]propan-2-amine
CID 4721452
1-[(4-phenylmethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)piperidin-1-ium-4-carboxamide
CID 6966321
N-benzyl-N-ethyl-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7279394
N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324338
N-[2-(diethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 3995388
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 138481057
(4-methylpiperidin-1-yl)-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
CID 6963042

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide (CID 6963584) is N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide is CC(C)(C)NC(=O)C1CC[NH+](Cc2cccc(OCc3ccccc3)c2)CC1.
What is the InChIKey of N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
The InChIKey is APLBXJBOVAPHKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32N2O2/c1-24(2,3)25-23(27)21-12-14-26(15-13-21)17-20-10-7-11-22(16-20)28-18-19-8-5-4-6-9-19/h4-11,16,21H,12-15,17-18H2,1-3H3,(H,25,27)/p+1.
What are the key properties of N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide?
N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 381.54 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6963584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).