N-[4,5-dimethoxy-2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide

C25H37N3O5 — CID 42907623

IUPACN-[4,5-dimethoxy-2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide
SMILESCOc1cc(NC(=O)C2CCCCC2)c(C(=O)N2CCN(CC3CCCO3)CC2)cc1OC
InChIInChI=1S/C25H37N3O5/c1-31-22-15-20(21(16-23(22)32-2)26-24(29)18-7-4-3-5-8-18)25(30)28-12-10-27(11-13-28)17-19-9-6-14-33-19/h15-16,18-19H,3-14,17H2,1-2H3,(H,26,29)
InChIKeyNZLPGRQYYALWGQ-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.16
Rot. Bonds7

About N-[4,5-dimethoxy-2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide

N-[4,5-dimethoxy-2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide (PubChem CID 42907623) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[4,5-dimethoxy-2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4,5-dimethoxy-2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide
PubChem CID42907623
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC NameN-[4,5-dimethoxy-2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide
SMILESCOc1cc(NC(=O)C2CCCCC2)c(C(=O)N2CCN(CC3CCCO3)CC2)cc1OC
InChIInChI=1S/C25H37N3O5/c1-31-22-15-20(21(16-23(22)32-2)26-24(29)18-7-4-3-5-8-18)25(30)28-12-10-27(11-13-28)17-19-9-6-14-33-19/h15-16,18-19H,3-14,17H2,1-2H3,(H,26,29)
InChIKeyNZLPGRQYYALWGQ-UHFFFAOYSA-N
XLogP3.16
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105519
(4-cyclopentyloxy-3-methoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55979698
tert-butyl 3-[[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55639950
N-[4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 55337800
4-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 55638882
(3-chloro-4,5-dimethoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 51151969
N-[2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]cyclohexanecarboxamide
CID 25465826
N-[3-[2-[4,5-dimethoxy-2-(piperidine-1-carbonyl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 55639706
(2-amino-2-oxoethyl) 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
CID 7812130
2-(cyclopropylmethylamino)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 119711968
2-[2-chloro-6-methoxy-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenoxy]acetamide
CID 55494400
[(3R)-2-oxooxolan-3-yl] 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
CID 7812138

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethoxy-2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4,5-dimethoxy-2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide (CID 42907623) is N-[4,5-dimethoxy-2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4,5-dimethoxy-2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4,5-dimethoxy-2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide is COc1cc(NC(=O)C2CCCCC2)c(C(=O)N2CCN(CC3CCCO3)CC2)cc1OC.
What is the InChIKey of N-[4,5-dimethoxy-2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide?
The InChIKey is NZLPGRQYYALWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-31-22-15-20(21(16-23(22)32-2)26-24(29)18-7-4-3-5-8-18)25(30)28-12-10-27(11-13-28)17-19-9-6-14-33-19/h15-16,18-19H,3-14,17H2,1-2H3,(H,26,29).
What are the key properties of N-[4,5-dimethoxy-2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide?
N-[4,5-dimethoxy-2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide has a molecular weight of 459.59 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethoxy-2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 42907623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).