3-methyl-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]oxetane-3-carboxamide

C14H27N3O2 — CID 125445217

IUPAC3-methyl-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]oxetane-3-carboxamide
SMILESC[C@@H](CCNC(=O)C1(C)COC1)N1CCN(C)CC1
InChIInChI=1S/C14H27N3O2/c1-12(17-8-6-16(3)7-9-17)4-5-15-13(18)14(2)10-19-11-14/h12H,4-11H2,1-3H3,(H,15,18)/t12-/m0/s1
InChIKeyPFEGQQKMONVKSF-LBPRGKRZSA-N
MW269.39 g/mol
LogP0.17
Rot. Bonds5

About 3-methyl-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]oxetane-3-carboxamide

3-methyl-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]oxetane-3-carboxamide (PubChem CID 125445217) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-methyl-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]oxetane-3-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]oxetane-3-carboxamide
PubChem CID125445217
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name3-methyl-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]oxetane-3-carboxamide
SMILESC[C@@H](CCNC(=O)C1(C)COC1)N1CCN(C)CC1
InChIInChI=1S/C14H27N3O2/c1-12(17-8-6-16(3)7-9-17)4-5-15-13(18)14(2)10-19-11-14/h12H,4-11H2,1-3H3,(H,15,18)/t12-/m0/s1
InChIKeyPFEGQQKMONVKSF-LBPRGKRZSA-N
XLogP0.17
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]oxetane-3-carboxamide?
The IUPAC name of 3-methyl-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]oxetane-3-carboxamide (CID 125445217) is 3-methyl-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]oxetane-3-carboxamide.
What is the SMILES notation for 3-methyl-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]oxetane-3-carboxamide?
The canonical SMILES for 3-methyl-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]oxetane-3-carboxamide is C[C@@H](CCNC(=O)C1(C)COC1)N1CCN(C)CC1.
What is the InChIKey of 3-methyl-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]oxetane-3-carboxamide?
The InChIKey is PFEGQQKMONVKSF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-12(17-8-6-16(3)7-9-17)4-5-15-13(18)14(2)10-19-11-14/h12H,4-11H2,1-3H3,(H,15,18)/t12-/m0/s1.
What are the key properties of 3-methyl-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]oxetane-3-carboxamide?
3-methyl-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]oxetane-3-carboxamide has a molecular weight of 269.39 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(3S)-3-(4-methylpiperazin-1-yl)butyl]oxetane-3-carboxamide is sourced from PubChem (CID 125445217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).