1-[4-[(2S)-2-(2-butylhexyl)pyrrolidin-1-yl]butyl]-4-pentan-2-ylpiperazine

C27H55N3 — CID 174276348

IUPAC1-[4-[(2S)-2-(2-butylhexyl)pyrrolidin-1-yl]butyl]-4-pentan-2-ylpiperazine
SMILESCCCCC(CCCC)C[C@@H]1CCCN1CCCCN1CCN(C(C)CCC)CC1
InChIInChI=1S/C27H55N3/c1-5-8-14-26(15-9-6-2)24-27-16-12-19-30(27)18-11-10-17-28-20-22-29(23-21-28)25(4)13-7-3/h25-27H,5-24H2,1-4H3/t25?,27-/m0/s1
InChIKeyMMDSALVLVVUUKT-GPNIZQGCSA-N
MW421.76 g/mol
LogP6.42
Rot. Bonds16

About 1-[4-[(2S)-2-(2-butylhexyl)pyrrolidin-1-yl]butyl]-4-pentan-2-ylpiperazine

1-[4-[(2S)-2-(2-butylhexyl)pyrrolidin-1-yl]butyl]-4-pentan-2-ylpiperazine (PubChem CID 174276348) has the molecular formula C27H55N3 and a molecular weight of 421.76 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(2-butylhexyl)pyrrolidin-1-yl]butyl]-4-pentan-2-ylpiperazine.

Molecular Properties

Compound Name1-[4-[(2S)-2-(2-butylhexyl)pyrrolidin-1-yl]butyl]-4-pentan-2-ylpiperazine
PubChem CID174276348
Molecular FormulaC27H55N3
Molecular Weight421.76 g/mol
Exact Mass421.44
IUPAC Name1-[4-[(2S)-2-(2-butylhexyl)pyrrolidin-1-yl]butyl]-4-pentan-2-ylpiperazine
SMILESCCCCC(CCCC)C[C@@H]1CCCN1CCCCN1CCN(C(C)CCC)CC1
InChIInChI=1S/C27H55N3/c1-5-8-14-26(15-9-6-2)24-27-16-12-19-30(27)18-11-10-17-28-20-22-29(23-21-28)25(4)13-7-3/h25-27H,5-24H2,1-4H3/t25?,27-/m0/s1
InChIKeyMMDSALVLVVUUKT-GPNIZQGCSA-N
XLogP6.42
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.76
LogP ≤ 56.42
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

1-[6-[2-(2-methylpropyl)pyrrolidin-1-yl]hexyl]-4-propan-2-ylpiperazine
CID 171748215
1-[1-(2-ethylhexyl)pyrrolidin-2-yl]propan-2-ol
CID 104627949
1-heptan-2-yl-4-methylpiperazine;1-methyl-4-pentylpiperazine
CID 143197605
3-(4-pentan-2-yl-1,4-diazepan-1-yl)propan-1-amine
CID 107895614
1-(1-heptylazepan-2-yl)propan-2-ol
CID 114338882
(1-nonylpyrrolidin-2-yl)methanamine
CID 19780174
2-ethyl-1-undecylpyrrolidine
CID 171569857
1-(2-chloroethyl)-4-pentan-2-yl-1,4-diazepane
CID 107887374
1-(2-bromoethyl)-4-pentan-2-yl-1,4-diazepane
CID 107887476
2-(2-bromopropyl)-1-(3-pyrrolidin-1-ylpropyl)azepane
CID 112748032
(1-dodecylpyrrolidin-2-yl)methanol
CID 63468146
[(2R)-1-heptylpyrrolidin-2-yl]methanol
CID 64982587

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-(2-butylhexyl)pyrrolidin-1-yl]butyl]-4-pentan-2-ylpiperazine?
The IUPAC name of 1-[4-[(2S)-2-(2-butylhexyl)pyrrolidin-1-yl]butyl]-4-pentan-2-ylpiperazine (CID 174276348) is 1-[4-[(2S)-2-(2-butylhexyl)pyrrolidin-1-yl]butyl]-4-pentan-2-ylpiperazine.
What is the SMILES notation for 1-[4-[(2S)-2-(2-butylhexyl)pyrrolidin-1-yl]butyl]-4-pentan-2-ylpiperazine?
The canonical SMILES for 1-[4-[(2S)-2-(2-butylhexyl)pyrrolidin-1-yl]butyl]-4-pentan-2-ylpiperazine is CCCCC(CCCC)C[C@@H]1CCCN1CCCCN1CCN(C(C)CCC)CC1.
What is the InChIKey of 1-[4-[(2S)-2-(2-butylhexyl)pyrrolidin-1-yl]butyl]-4-pentan-2-ylpiperazine?
The InChIKey is MMDSALVLVVUUKT-GPNIZQGCSA-N. The full InChI is InChI=1S/C27H55N3/c1-5-8-14-26(15-9-6-2)24-27-16-12-19-30(27)18-11-10-17-28-20-22-29(23-21-28)25(4)13-7-3/h25-27H,5-24H2,1-4H3/t25?,27-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-(2-butylhexyl)pyrrolidin-1-yl]butyl]-4-pentan-2-ylpiperazine?
1-[4-[(2S)-2-(2-butylhexyl)pyrrolidin-1-yl]butyl]-4-pentan-2-ylpiperazine has a molecular weight of 421.76 g/mol, XLogP of 6.42, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(2-butylhexyl)pyrrolidin-1-yl]butyl]-4-pentan-2-ylpiperazine is sourced from PubChem (CID 174276348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).