3,3-dimethylbut-1-ene;[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]-pyrrolidin-1-ylmethanone

C27H44N2O — CID 143388200

IUPAC3,3-dimethylbut-1-ene;[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESC=CC(C)(C)C.CN1CCC(CCCCc2ccc(C(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C21H32N2O.C6H12/c1-22-16-12-19(13-17-22)7-3-2-6-18-8-10-20(11-9-18)21(24)23-14-4-5-15-23;1-5-6(2,3)4/h8-11,19H,2-7,12-17H2,1H3;5H,1H2,2-4H3
InChIKeyXRGXDJVUHGNVHV-UHFFFAOYSA-N
MW412.66 g/mol
LogP6.20
Rot. Bonds6

About 3,3-dimethylbut-1-ene;[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]-pyrrolidin-1-ylmethanone

3,3-dimethylbut-1-ene;[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 143388200) has the molecular formula C27H44N2O and a molecular weight of 412.66 g/mol. Its IUPAC name is 3,3-dimethylbut-1-ene;[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name3,3-dimethylbut-1-ene;[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID143388200
Molecular FormulaC27H44N2O
Molecular Weight412.66 g/mol
Exact Mass412.35
IUPAC Name3,3-dimethylbut-1-ene;[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESC=CC(C)(C)C.CN1CCC(CCCCc2ccc(C(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C21H32N2O.C6H12/c1-22-16-12-19(13-17-22)7-3-2-6-18-8-10-20(11-9-18)21(24)23-14-4-5-15-23;1-5-6(2,3)4/h8-11,19H,2-7,12-17H2,1H3;5H,1H2,2-4H3
InChIKeyXRGXDJVUHGNVHV-UHFFFAOYSA-N
XLogP6.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(9-cyclohexylnonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 70792444
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
phenyl-[4-(3-phenylpropyl)piperidin-1-yl]methanone
CID 168948503
[4-[4-[2-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethyl]phenyl]phenyl]-pyrrolidin-1-ylmethanone
CID 146229020
(4-butylphenyl)-[4-(2-methylpropyl)piperidin-1-yl]methanone
CID 90987266
[1-[1-(4-hexylbenzoyl)piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42881294
[4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 111336420
[4-(methylaminomethyl)piperidin-1-yl]-(4-propylphenyl)methanone;hydrochloride
CID 119546057
N-[4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 24567090
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
(2S)-1-[4-(9-cyclohexylnonyl)benzoyl]-N'-methylpyrrolidine-2-carboximidamide
CID 70792439

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbut-1-ene;[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of 3,3-dimethylbut-1-ene;[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]-pyrrolidin-1-ylmethanone (CID 143388200) is 3,3-dimethylbut-1-ene;[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for 3,3-dimethylbut-1-ene;[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for 3,3-dimethylbut-1-ene;[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]-pyrrolidin-1-ylmethanone is C=CC(C)(C)C.CN1CCC(CCCCc2ccc(C(=O)N3CCCC3)cc2)CC1.
What is the InChIKey of 3,3-dimethylbut-1-ene;[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is XRGXDJVUHGNVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O.C6H12/c1-22-16-12-19(13-17-22)7-3-2-6-18-8-10-20(11-9-18)21(24)23-14-4-5-15-23;1-5-6(2,3)4/h8-11,19H,2-7,12-17H2,1H3;5H,1H2,2-4H3.
What are the key properties of 3,3-dimethylbut-1-ene;[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]-pyrrolidin-1-ylmethanone?
3,3-dimethylbut-1-ene;[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 412.66 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbut-1-ene;[4-[4-(1-methylpiperidin-4-yl)butyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 143388200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).