N,N-dibutyl-1-[2-[3-(dibutylcarbamoyl)piperidin-1-yl]-3,6-dimethylphenyl]piperidine-3-carboxamide;dihydrobromide

C36H64Br2N4O2 — CID 67872951

IUPACN,N-dibutyl-1-[2-[3-(dibutylcarbamoyl)piperidin-1-yl]-3,6-dimethylphenyl]piperidine-3-carboxamide;dihydrobromide
SMILESBr.Br.CCCCN(CCCC)C(=O)C1CCCN(c2c(C)ccc(C)c2N2CCCC(C(=O)N(CCCC)CCCC)C2)C1
InChIInChI=1S/C36H62N4O2.2BrH/c1-7-11-21-37(22-12-8-2)35(41)31-17-15-25-39(27-31)33-29(5)19-20-30(6)34(33)40-26-16-18-32(28-40)36(42)38(23-13-9-3)24-14-10-4;;/h19-20,31-32H,7-18,21-28H2,1-6H3;2*1H
InChIKeyYMIQNNQUBDZKCO-UHFFFAOYSA-N
MW744.74 g/mol
LogP8.75
Rot. Bonds16

About N,N-dibutyl-1-[2-[3-(dibutylcarbamoyl)piperidin-1-yl]-3,6-dimethylphenyl]piperidine-3-carboxamide;dihydrobromide

N,N-dibutyl-1-[2-[3-(dibutylcarbamoyl)piperidin-1-yl]-3,6-dimethylphenyl]piperidine-3-carboxamide;dihydrobromide (PubChem CID 67872951) has the molecular formula C36H64Br2N4O2 and a molecular weight of 744.74 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[3-(dibutylcarbamoyl)piperidin-1-yl]-3,6-dimethylphenyl]piperidine-3-carboxamide;dihydrobromide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-[3-(dibutylcarbamoyl)piperidin-1-yl]-3,6-dimethylphenyl]piperidine-3-carboxamide;dihydrobromide
PubChem CID67872951
Molecular FormulaC36H64Br2N4O2
Molecular Weight744.74 g/mol
Exact Mass742.34
IUPAC NameN,N-dibutyl-1-[2-[3-(dibutylcarbamoyl)piperidin-1-yl]-3,6-dimethylphenyl]piperidine-3-carboxamide;dihydrobromide
SMILESBr.Br.CCCCN(CCCC)C(=O)C1CCCN(c2c(C)ccc(C)c2N2CCCC(C(=O)N(CCCC)CCCC)C2)C1
InChIInChI=1S/C36H62N4O2.2BrH/c1-7-11-21-37(22-12-8-2)35(41)31-17-15-25-39(27-31)33-29(5)19-20-30(6)34(33)40-26-16-18-32(28-40)36(42)38(23-13-9-3)24-14-10-4;;/h19-20,31-32H,7-18,21-28H2,1-6H3;2*1H
InChIKeyYMIQNNQUBDZKCO-UHFFFAOYSA-N
XLogP8.75
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.74
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 24817135
1-(3-{3-[4-(2-Methylphenyl)-1-piperazinyl]-1-piperidinyl}-3-oxopropyl)-2-piperidinone
CID 24818867
1-[1-(4-Methylpentanoyl)-3-piperidinyl]-4-(2-methylphenyl)piperazine
CID 45220822
(5S)-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one
CID 42198000
1-[(1-Ethylpiperidin-3-yl)carbonyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 59846088
1-{[1-(2,2-Dimethylpropanoyl)-3-piperidinyl]carbonyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 56920439
2,2-dimethyl-1-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 94857734
2,2-dimethyl-1-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 94857735
[(3R)-1-methylpiperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 99970240
[(3S)-1-methylpiperidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 99970242
2,2,2-Trifluoro-1-[3-[4-(3-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 110344240

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-[3-(dibutylcarbamoyl)piperidin-1-yl]-3,6-dimethylphenyl]piperidine-3-carboxamide;dihydrobromide?
The IUPAC name of N,N-dibutyl-1-[2-[3-(dibutylcarbamoyl)piperidin-1-yl]-3,6-dimethylphenyl]piperidine-3-carboxamide;dihydrobromide (CID 67872951) is N,N-dibutyl-1-[2-[3-(dibutylcarbamoyl)piperidin-1-yl]-3,6-dimethylphenyl]piperidine-3-carboxamide;dihydrobromide.
What is the SMILES notation for N,N-dibutyl-1-[2-[3-(dibutylcarbamoyl)piperidin-1-yl]-3,6-dimethylphenyl]piperidine-3-carboxamide;dihydrobromide?
The canonical SMILES for N,N-dibutyl-1-[2-[3-(dibutylcarbamoyl)piperidin-1-yl]-3,6-dimethylphenyl]piperidine-3-carboxamide;dihydrobromide is Br.Br.CCCCN(CCCC)C(=O)C1CCCN(c2c(C)ccc(C)c2N2CCCC(C(=O)N(CCCC)CCCC)C2)C1.
What is the InChIKey of N,N-dibutyl-1-[2-[3-(dibutylcarbamoyl)piperidin-1-yl]-3,6-dimethylphenyl]piperidine-3-carboxamide;dihydrobromide?
The InChIKey is YMIQNNQUBDZKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N4O2.2BrH/c1-7-11-21-37(22-12-8-2)35(41)31-17-15-25-39(27-31)33-29(5)19-20-30(6)34(33)40-26-16-18-32(28-40)36(42)38(23-13-9-3)24-14-10-4;;/h19-20,31-32H,7-18,21-28H2,1-6H3;2*1H.
What are the key properties of N,N-dibutyl-1-[2-[3-(dibutylcarbamoyl)piperidin-1-yl]-3,6-dimethylphenyl]piperidine-3-carboxamide;dihydrobromide?
N,N-dibutyl-1-[2-[3-(dibutylcarbamoyl)piperidin-1-yl]-3,6-dimethylphenyl]piperidine-3-carboxamide;dihydrobromide has a molecular weight of 744.74 g/mol, XLogP of 8.75, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[2-[3-(dibutylcarbamoyl)piperidin-1-yl]-3,6-dimethylphenyl]piperidine-3-carboxamide;dihydrobromide is sourced from PubChem (CID 67872951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).