[1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

C28H44N4O2 — CID 42881411

IUPAC[1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C2CCN(C3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)CC2)CC1
InChIInChI=1S/C28H44N4O2/c1-5-29-18-20-32(21-19-29)27(34)23-10-14-30(15-11-23)25-12-16-31(17-13-25)26(33)22-6-8-24(9-7-22)28(2,3)4/h6-9,23,25H,5,10-21H2,1-4H3
InChIKeyILJQQOFFVHASLQ-UHFFFAOYSA-N
MW468.69 g/mol
LogP3.46
Rot. Bonds4

About [1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

[1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 42881411) has the molecular formula C28H44N4O2 and a molecular weight of 468.69 g/mol. Its IUPAC name is [1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID42881411
Molecular FormulaC28H44N4O2
Molecular Weight468.69 g/mol
Exact Mass468.35
IUPAC Name[1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C2CCN(C3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)CC2)CC1
InChIInChI=1S/C28H44N4O2/c1-5-29-18-20-32(21-19-29)27(34)23-10-14-30(15-11-23)25-12-16-31(17-13-25)26(33)22-6-8-24(9-7-22)28(2,3)4/h6-9,23,25H,5,10-21H2,1-4H3
InChIKeyILJQQOFFVHASLQ-UHFFFAOYSA-N
XLogP3.46
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.69
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylpiperazin-1-yl)-[1-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidin-4-yl]methanone
CID 42881412
(4-tert-butylphenyl)-[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methanone
CID 95309072
[1-[1-(3-bromobenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42881418
1-[4-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 42881405
(4-pyrrolidin-1-ylpiperidin-1-yl)-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 56550837
[1-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42881394
(4-cyclopentylpiperazin-1-yl)-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55584059
1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 42881485
(4-benzylpiperidin-1-yl)-[1-(4-tert-butylbenzoyl)piperidin-4-yl]methanone
CID 3411231
[1-[1-(4-hexylbenzoyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42881294
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199

Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (CID 42881411) is [1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)C2CCN(C3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)CC2)CC1.
What is the InChIKey of [1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is ILJQQOFFVHASLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O2/c1-5-29-18-20-32(21-19-29)27(34)23-10-14-30(15-11-23)25-12-16-31(17-13-25)26(33)22-6-8-24(9-7-22)28(2,3)4/h6-9,23,25H,5,10-21H2,1-4H3.
What are the key properties of [1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
[1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 468.69 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 42881411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).