N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-ethyloxiran-2-yl)-3-fluoropyridin-2-amine

C28H39FN4O2 — CID 126538885

IUPACN-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-ethyloxiran-2-yl)-3-fluoropyridin-2-amine
SMILESCCC1OC1N(CC1(N2CCN(Cc3ccccc3)CC2)CCOC(C)(C)C1)c1ncccc1F
InChIInChI=1S/C28H39FN4O2/c1-4-24-26(35-24)33(25-23(29)11-8-13-30-25)21-28(12-18-34-27(2,3)20-28)32-16-14-31(15-17-32)19-22-9-6-5-7-10-22/h5-11,13,24,26H,4,12,14-21H2,1-3H3
InChIKeyDHDATQYXQZDRIW-UHFFFAOYSA-N
MW482.64 g/mol
LogP4.31
Rot. Bonds8

About N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-ethyloxiran-2-yl)-3-fluoropyridin-2-amine

N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-ethyloxiran-2-yl)-3-fluoropyridin-2-amine (PubChem CID 126538885) has the molecular formula C28H39FN4O2 and a molecular weight of 482.64 g/mol. Its IUPAC name is N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-ethyloxiran-2-yl)-3-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-ethyloxiran-2-yl)-3-fluoropyridin-2-amine
PubChem CID126538885
Molecular FormulaC28H39FN4O2
Molecular Weight482.64 g/mol
Exact Mass482.31
IUPAC NameN-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-ethyloxiran-2-yl)-3-fluoropyridin-2-amine
SMILESCCC1OC1N(CC1(N2CCN(Cc3ccccc3)CC2)CCOC(C)(C)C1)c1ncccc1F
InChIInChI=1S/C28H39FN4O2/c1-4-24-26(35-24)33(25-23(29)11-8-13-30-25)21-28(12-18-34-27(2,3)20-28)32-16-14-31(15-17-32)19-22-9-6-5-7-10-22/h5-11,13,24,26H,4,12,14-21H2,1-3H3
InChIKeyDHDATQYXQZDRIW-UHFFFAOYSA-N
XLogP4.31
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-cyano-2-pyridinyl)propanamide
CID 126538882
2-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methylamino]pyridine-3-carbonitrile
CID 126539205
N-[[1-(4-benzylpiperazin-1-yl)cyclopropyl]methyl]-N-[3-(trifluoromethyl)-2-pyridinyl]propanamide
CID 126508904
[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 158980740
[1-(4-benzylpiperazin-1-yl)cyclopropyl]methanol
CID 126508832
N-[[4-(4-benzylpiperazin-1-yl)oxepan-4-yl]methyl]-N-pyridin-2-ylpropanamide
CID 139471542
2-N-(1-benzylpiperidin-4-yl)-2-N,3-N-diethylpyridine-2,3-diamine
CID 10497248
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-(5-fluoro-3-pyridinyl)propanamide
CID 126508959
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 126539387
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-2-methoxy-N-phenylacetamide
CID 137371296
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 137371452
4-[(4-benzylpiperazin-1-yl)methyl]-2-(2-methyloxolan-2-yl)pyrimidine
CID 110118049

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-ethyloxiran-2-yl)-3-fluoropyridin-2-amine?
The IUPAC name of N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-ethyloxiran-2-yl)-3-fluoropyridin-2-amine (CID 126538885) is N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-ethyloxiran-2-yl)-3-fluoropyridin-2-amine.
What is the SMILES notation for N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-ethyloxiran-2-yl)-3-fluoropyridin-2-amine?
The canonical SMILES for N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-ethyloxiran-2-yl)-3-fluoropyridin-2-amine is CCC1OC1N(CC1(N2CCN(Cc3ccccc3)CC2)CCOC(C)(C)C1)c1ncccc1F.
What is the InChIKey of N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-ethyloxiran-2-yl)-3-fluoropyridin-2-amine?
The InChIKey is DHDATQYXQZDRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN4O2/c1-4-24-26(35-24)33(25-23(29)11-8-13-30-25)21-28(12-18-34-27(2,3)20-28)32-16-14-31(15-17-32)19-22-9-6-5-7-10-22/h5-11,13,24,26H,4,12,14-21H2,1-3H3.
What are the key properties of N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-ethyloxiran-2-yl)-3-fluoropyridin-2-amine?
N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-ethyloxiran-2-yl)-3-fluoropyridin-2-amine has a molecular weight of 482.64 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-N-(3-ethyloxiran-2-yl)-3-fluoropyridin-2-amine is sourced from PubChem (CID 126538885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).