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

C30H59N5O3 — CID 142368761

IUPACN-[3-[1-[4-(ethylaminomethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide
SMILESCCNCC(CC)CC(C)CN1CCC(OC2CC(NC(=O)CN3CCN(CCOC(C)C)CC3)C2)CC1
InChIInChI=1S/C30H59N5O3/c1-6-26(21-31-7-2)18-25(5)22-34-10-8-28(9-11-34)38-29-19-27(20-29)32-30(36)23-35-14-12-33(13-15-35)16-17-37-24(3)4/h24-29,31H,6-23H2,1-5H3,(H,32,36)
InChIKeyPTOHYEQYFWXVJH-UHFFFAOYSA-N
MW537.83 g/mol
LogP2.82
Rot. Bonds17

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

N-[3-[1-[4-(ethylaminomethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide (PubChem CID 142368761) has the molecular formula C30H59N5O3 and a molecular weight of 537.83 g/mol. Its IUPAC name is N-[3-[1-[4-(ethylaminomethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[4-(ethylaminomethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide
PubChem CID142368761
Molecular FormulaC30H59N5O3
Molecular Weight537.83 g/mol
Exact Mass537.46
IUPAC NameN-[3-[1-[4-(ethylaminomethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide
SMILESCCNCC(CC)CC(C)CN1CCC(OC2CC(NC(=O)CN3CCN(CCOC(C)C)CC3)C2)CC1
InChIInChI=1S/C30H59N5O3/c1-6-26(21-31-7-2)18-25(5)22-34-10-8-28(9-11-34)38-29-19-27(20-29)32-30(36)23-35-14-12-33(13-15-35)16-17-37-24(3)4/h24-29,31H,6-23H2,1-5H3,(H,32,36)
InChIKeyPTOHYEQYFWXVJH-UHFFFAOYSA-N
XLogP2.82
TPSA69.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.83
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

butane;2-[4-(2-methoxyethyl)piperazin-1-yl]-N-[3-[1-(2,2,4-trimethylhexyl)piperidin-4-yl]oxycyclobutyl]acetamide
CID 142386189
N-[3-[1-(2-hydroxyethyl)piperidin-4-yl]oxycyclobutyl]propanamide
CID 167257822
N-ethyl-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide
CID 86923511
2-(cyclopropylmethylamino)-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]acetamide
CID 119898185
N-[3-[1-[2-(methylamino)ethyl]piperidin-4-yl]oxycyclobutyl]propanamide
CID 140908043
(2S)-N-cyclopropyl-2-hydroxy-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]acetamide
CID 129490273
1-[4-[1-[2-(ethylamino)ethyl]piperidin-4-yl]oxypiperidin-1-yl]-3-methylbutan-2-one
CID 176576638
3-amino-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]propanamide
CID 119898215
1-(2-ethylbutyl)-2-methyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111998230
N-cyclopropyl-2-[4-(3-propan-2-yloxypropanoyl)piperazin-1-yl]acetamide
CID 86929481
2-methyl-N-[3-[2-[4-(2-propylpentyl)piperazin-1-yl]ethoxy]cyclobutyl]pentanamide
CID 170006192
N-(1-ethylpiperidin-4-yl)-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]acetamide
CID 95335405

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(ethylaminomethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[3-[1-[4-(ethylaminomethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide (CID 142368761) is N-[3-[1-[4-(ethylaminomethyl)-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-(ethylaminomethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[3-[1-[4-(ethylaminomethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide is CCNCC(CC)CC(C)CN1CCC(OC2CC(NC(=O)CN3CCN(CCOC(C)C)CC3)C2)CC1.
What is the InChIKey of N-[3-[1-[4-(ethylaminomethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide?
The InChIKey is PTOHYEQYFWXVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N5O3/c1-6-26(21-31-7-2)18-25(5)22-34-10-8-28(9-11-34)38-29-19-27(20-29)32-30(36)23-35-14-12-33(13-15-35)16-17-37-24(3)4/h24-29,31H,6-23H2,1-5H3,(H,32,36).
What are the key properties of N-[3-[1-[4-(ethylaminomethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide?
N-[3-[1-[4-(ethylaminomethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide has a molecular weight of 537.83 g/mol, XLogP of 2.82, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-(ethylaminomethyl)-2-methylhexyl]piperidin-4-yl]oxycyclobutyl]-2-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 142368761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).