(5-bromo-2-dodecoxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride

C24H40BrClN2O2 — CID 45044880

IUPAC(5-bromo-2-dodecoxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCCCCCCCCCCCCOc1ccc(Br)cc1C(=O)N1CCN(C)CC1.Cl
InChIInChI=1S/C24H39BrN2O2.ClH/c1-3-4-5-6-7-8-9-10-11-12-19-29-23-14-13-21(25)20-22(23)24(28)27-17-15-26(2)16-18-27;/h13-14,20H,3-12,15-19H2,1-2H3;1H
InChIKeySKRFKMYFMFQFCO-UHFFFAOYSA-N
MW503.95 g/mol
LogP6.56
Rot. Bonds13

About (5-bromo-2-dodecoxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride

(5-bromo-2-dodecoxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 45044880) has the molecular formula C24H40BrClN2O2 and a molecular weight of 503.95 g/mol. Its IUPAC name is (5-bromo-2-dodecoxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(5-bromo-2-dodecoxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID45044880
Molecular FormulaC24H40BrClN2O2
Molecular Weight503.95 g/mol
Exact Mass502.20
IUPAC Name(5-bromo-2-dodecoxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCCCCCCCCCCCCOc1ccc(Br)cc1C(=O)N1CCN(C)CC1.Cl
InChIInChI=1S/C24H39BrN2O2.ClH/c1-3-4-5-6-7-8-9-10-11-12-19-29-23-14-13-21(25)20-22(23)24(28)27-17-15-26(2)16-18-27;/h13-14,20H,3-12,15-19H2,1-2H3;1H
InChIKeySKRFKMYFMFQFCO-UHFFFAOYSA-N
XLogP6.56
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.95
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-nonoxybenzoic acid
CID 43129492
3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile
CID 54788125
[4-(2-pentoxybenzoyl)piperazin-1-yl]-(2-pentoxyphenyl)methanone
CID 4947734
[4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone
CID 3406813
decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093976
5-bromo-N-[4-[(5-bromo-2-hexoxybenzoyl)amino]phenyl]-2-hexoxybenzamide
CID 17344071
5-bromo-2-hexoxy-N'-(2-methylbenzoyl)benzohydrazide
CID 17343483
[4-(5-bromo-2-propan-2-yloxybenzoyl)piperazin-1-yl]-(5-bromo-2-propan-2-yloxyphenyl)methanone
CID 17052202
5-bromo-2-ethoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide
CID 17353233
N-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide
CID 17199108
N-(4-benzhydrylpiperazine-1-carbothioyl)-5-bromo-2-hexoxybenzamide
CID 17343749
5-bromo-N-hexadecyl-2-propoxybenzamide
CID 17351360

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-dodecoxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (5-bromo-2-dodecoxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride (CID 45044880) is (5-bromo-2-dodecoxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (5-bromo-2-dodecoxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (5-bromo-2-dodecoxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride is CCCCCCCCCCCCOc1ccc(Br)cc1C(=O)N1CCN(C)CC1.Cl.
What is the InChIKey of (5-bromo-2-dodecoxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is SKRFKMYFMFQFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39BrN2O2.ClH/c1-3-4-5-6-7-8-9-10-11-12-19-29-23-14-13-21(25)20-22(23)24(28)27-17-15-26(2)16-18-27;/h13-14,20H,3-12,15-19H2,1-2H3;1H.
What are the key properties of (5-bromo-2-dodecoxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride?
(5-bromo-2-dodecoxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 503.95 g/mol, XLogP of 6.56, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-dodecoxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 45044880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).