N-[3-[1-[4-(ethoxymethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide

C30H58N4O4 — CID 142367530

IUPACN-[3-[1-[4-(ethoxymethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide
SMILESCCOCC(CC)CC(C)CN1CCC(OC2CC(NC(=O)CN3CCN(CCOC(C)C)CC3)C2)CC1
InChIInChI=1S/C30H58N4O4/c1-6-26(23-36-7-2)18-25(5)21-33-10-8-28(9-11-33)38-29-19-27(20-29)31-30(35)22-34-14-12-32(13-15-34)16-17-37-24(3)4/h24-29H,6-23H2,1-5H3,(H,31,35)
InChIKeyCGZINVHXNYYTDP-UHFFFAOYSA-N
MW538.82 g/mol
LogP3.25
Rot. Bonds17

About N-[3-[1-[4-(ethoxymethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide

N-[3-[1-[4-(ethoxymethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide (PubChem CID 142367530) has the molecular formula C30H58N4O4 and a molecular weight of 538.82 g/mol. Its IUPAC name is N-[3-[1-[4-(ethoxymethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[4-(ethoxymethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide
PubChem CID142367530
Molecular FormulaC30H58N4O4
Molecular Weight538.82 g/mol
Exact Mass538.45
IUPAC NameN-[3-[1-[4-(ethoxymethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide
SMILESCCOCC(CC)CC(C)CN1CCC(OC2CC(NC(=O)CN3CCN(CCOC(C)C)CC3)C2)CC1
InChIInChI=1S/C30H58N4O4/c1-6-26(23-36-7-2)18-25(5)21-33-10-8-28(9-11-33)38-29-19-27(20-29)31-30(35)22-34-14-12-32(13-15-34)16-17-37-24(3)4/h24-29H,6-23H2,1-5H3,(H,31,35)
InChIKeyCGZINVHXNYYTDP-UHFFFAOYSA-N
XLogP3.25
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.82
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(ethoxymethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[3-[1-[4-(ethoxymethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide (CID 142367530) is N-[3-[1-[4-(ethoxymethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[3-[1-[4-(ethoxymethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[3-[1-[4-(ethoxymethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide is CCOCC(CC)CC(C)CN1CCC(OC2CC(NC(=O)CN3CCN(CCOC(C)C)CC3)C2)CC1.
What is the InChIKey of N-[3-[1-[4-(ethoxymethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide?
The InChIKey is CGZINVHXNYYTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N4O4/c1-6-26(23-36-7-2)18-25(5)21-33-10-8-28(9-11-33)38-29-19-27(20-29)31-30(35)22-34-14-12-32(13-15-34)16-17-37-24(3)4/h24-29H,6-23H2,1-5H3,(H,31,35).
What are the key properties of N-[3-[1-[4-(ethoxymethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide?
N-[3-[1-[4-(ethoxymethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide has a molecular weight of 538.82 g/mol, XLogP of 3.25, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-(ethoxymethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 142367530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).