N-benzyl-1-[[4-[[3-[benzyl(ethyl)carbamoyl]piperidin-1-yl]methyl]phenyl]methyl]-N-ethylpiperidine-3-carboxamide;hydrobromide

C38H51BrN4O2 — CID 67856003

IUPACN-benzyl-1-[[4-[[3-[benzyl(ethyl)carbamoyl]piperidin-1-yl]methyl]phenyl]methyl]-N-ethylpiperidine-3-carboxamide;hydrobromide
SMILESBr.CCN(Cc1ccccc1)C(=O)C1CCCN(Cc2ccc(CN3CCCC(C(=O)N(CC)Cc4ccccc4)C3)cc2)C1
InChIInChI=1S/C38H50N4O2.BrH/c1-3-41(27-31-13-7-5-8-14-31)37(43)35-17-11-23-39(29-35)25-33-19-21-34(22-20-33)26-40-24-12-18-36(30-40)38(44)42(4-2)28-32-15-9-6-10-16-32;/h5-10,13-16,19-22,35-36H,3-4,11-12,17-18,23-30H2,1-2H3;1H
InChIKeyRNKHMGXOQUUEDY-UHFFFAOYSA-N
MW675.76 g/mol
LogP6.79
Rot. Bonds12

About N-benzyl-1-[[4-[[3-[benzyl(ethyl)carbamoyl]piperidin-1-yl]methyl]phenyl]methyl]-N-ethylpiperidine-3-carboxamide;hydrobromide

N-benzyl-1-[[4-[[3-[benzyl(ethyl)carbamoyl]piperidin-1-yl]methyl]phenyl]methyl]-N-ethylpiperidine-3-carboxamide;hydrobromide (PubChem CID 67856003) has the molecular formula C38H51BrN4O2 and a molecular weight of 675.76 g/mol. Its IUPAC name is N-benzyl-1-[[4-[[3-[benzyl(ethyl)carbamoyl]piperidin-1-yl]methyl]phenyl]methyl]-N-ethylpiperidine-3-carboxamide;hydrobromide.

Molecular Properties

Compound NameN-benzyl-1-[[4-[[3-[benzyl(ethyl)carbamoyl]piperidin-1-yl]methyl]phenyl]methyl]-N-ethylpiperidine-3-carboxamide;hydrobromide
PubChem CID67856003
Molecular FormulaC38H51BrN4O2
Molecular Weight675.76 g/mol
Exact Mass674.32
IUPAC NameN-benzyl-1-[[4-[[3-[benzyl(ethyl)carbamoyl]piperidin-1-yl]methyl]phenyl]methyl]-N-ethylpiperidine-3-carboxamide;hydrobromide
SMILESBr.CCN(Cc1ccccc1)C(=O)C1CCCN(Cc2ccc(CN3CCCC(C(=O)N(CC)Cc4ccccc4)C3)cc2)C1
InChIInChI=1S/C38H50N4O2.BrH/c1-3-41(27-31-13-7-5-8-14-31)37(43)35-17-11-23-39(29-35)25-33-19-21-34(22-20-33)26-40-24-12-18-36(30-40)38(44)42(4-2)28-32-15-9-6-10-16-32;/h5-10,13-16,19-22,35-36H,3-4,11-12,17-18,23-30H2,1-2H3;1H
InChIKeyRNKHMGXOQUUEDY-UHFFFAOYSA-N
XLogP6.79
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.76
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[[4-[[(3R)-3-(diethylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]-N,N-diethylpiperidine-3-carboxamide;dihydrobromide
CID 3072460
1-benzyl-N-ethyl-N-(2-hydroxy-2-methylpropyl)piperidine-3-carboxamide
CID 136512107
(3S)-N,N-diethyl-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 1377142
N-benzyl-1-[(4-ethylphenyl)methyl]-N-methylpiperidine-3-carboxamide;oxalic acid
CID 90483616
N,N-dibenzyl-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43918918
(3R)-N,N-diethyl-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 764273
N-benzyl-1-[(4-chlorophenyl)methyl]-N-ethylpiperidine-4-carboxamide;oxalic acid
CID 2903464
(3R)-N,N-diethyl-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 26457997
N-benzyl-N-ethylcyclobutanecarboxamide
CID 110755489
(3R)-1-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 39432909
(3S)-N-benzyl-N-ethyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
CID 28822083
N-benzyl-N-ethyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxamide
CID 110344215

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[[4-[[3-[benzyl(ethyl)carbamoyl]piperidin-1-yl]methyl]phenyl]methyl]-N-ethylpiperidine-3-carboxamide;hydrobromide?
The IUPAC name of N-benzyl-1-[[4-[[3-[benzyl(ethyl)carbamoyl]piperidin-1-yl]methyl]phenyl]methyl]-N-ethylpiperidine-3-carboxamide;hydrobromide (CID 67856003) is N-benzyl-1-[[4-[[3-[benzyl(ethyl)carbamoyl]piperidin-1-yl]methyl]phenyl]methyl]-N-ethylpiperidine-3-carboxamide;hydrobromide.
What is the SMILES notation for N-benzyl-1-[[4-[[3-[benzyl(ethyl)carbamoyl]piperidin-1-yl]methyl]phenyl]methyl]-N-ethylpiperidine-3-carboxamide;hydrobromide?
The canonical SMILES for N-benzyl-1-[[4-[[3-[benzyl(ethyl)carbamoyl]piperidin-1-yl]methyl]phenyl]methyl]-N-ethylpiperidine-3-carboxamide;hydrobromide is Br.CCN(Cc1ccccc1)C(=O)C1CCCN(Cc2ccc(CN3CCCC(C(=O)N(CC)Cc4ccccc4)C3)cc2)C1.
What is the InChIKey of N-benzyl-1-[[4-[[3-[benzyl(ethyl)carbamoyl]piperidin-1-yl]methyl]phenyl]methyl]-N-ethylpiperidine-3-carboxamide;hydrobromide?
The InChIKey is RNKHMGXOQUUEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O2.BrH/c1-3-41(27-31-13-7-5-8-14-31)37(43)35-17-11-23-39(29-35)25-33-19-21-34(22-20-33)26-40-24-12-18-36(30-40)38(44)42(4-2)28-32-15-9-6-10-16-32;/h5-10,13-16,19-22,35-36H,3-4,11-12,17-18,23-30H2,1-2H3;1H.
What are the key properties of N-benzyl-1-[[4-[[3-[benzyl(ethyl)carbamoyl]piperidin-1-yl]methyl]phenyl]methyl]-N-ethylpiperidine-3-carboxamide;hydrobromide?
N-benzyl-1-[[4-[[3-[benzyl(ethyl)carbamoyl]piperidin-1-yl]methyl]phenyl]methyl]-N-ethylpiperidine-3-carboxamide;hydrobromide has a molecular weight of 675.76 g/mol, XLogP of 6.79, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[[4-[[3-[benzyl(ethyl)carbamoyl]piperidin-1-yl]methyl]phenyl]methyl]-N-ethylpiperidine-3-carboxamide;hydrobromide is sourced from PubChem (CID 67856003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).