2-[4-[4-(oxan-4-yloxy)phenyl]piperazin-1-yl]ethyl carbamate

C18H27N3O4 — CID 175027947

IUPAC2-[4-[4-(oxan-4-yloxy)phenyl]piperazin-1-yl]ethyl carbamate
SMILESNC(=O)OCCN1CCN(c2ccc(OC3CCOCC3)cc2)CC1
InChIInChI=1S/C18H27N3O4/c19-18(22)24-14-11-20-7-9-21(10-8-20)15-1-3-16(4-2-15)25-17-5-12-23-13-6-17/h1-4,17H,5-14H2,(H2,19,22)
InChIKeyACBDPXJKRLNDEH-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.46
Rot. Bonds6

About 2-[4-[4-(oxan-4-yloxy)phenyl]piperazin-1-yl]ethyl carbamate

2-[4-[4-(oxan-4-yloxy)phenyl]piperazin-1-yl]ethyl carbamate (PubChem CID 175027947) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[4-[4-(oxan-4-yloxy)phenyl]piperazin-1-yl]ethyl carbamate.

Molecular Properties

Compound Name2-[4-[4-(oxan-4-yloxy)phenyl]piperazin-1-yl]ethyl carbamate
PubChem CID175027947
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name2-[4-[4-(oxan-4-yloxy)phenyl]piperazin-1-yl]ethyl carbamate
SMILESNC(=O)OCCN1CCN(c2ccc(OC3CCOCC3)cc2)CC1
InChIInChI=1S/C18H27N3O4/c19-18(22)24-14-11-20-7-9-21(10-8-20)15-1-3-16(4-2-15)25-17-5-12-23-13-6-17/h1-4,17H,5-14H2,(H2,19,22)
InChIKeyACBDPXJKRLNDEH-UHFFFAOYSA-N
XLogP1.46
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(oxan-4-yloxy)phenyl]-1,4-diazepane
CID 63936915
morpholin-4-yl-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]piperazin-1-yl]methanone
CID 59250205
(3S,5R)-1-[2-[4-(oxan-4-yloxy)phenyl]ethyl]piperidine-3,4,5-triol
CID 166834263
1-[4-(oxan-4-yloxy)phenyl]ethanone
CID 61288786
2-(4-methylpiperazin-1-yl)-1-[4-(4-piperidin-4-yloxyphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 170861434
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
N'-hydroxy-2-[4-(oxan-4-yloxy)phenyl]ethanimidamide
CID 77013671
4-[4-(oxan-4-yloxy)phenyl]butan-2-one
CID 63937035
2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl carbamate
CID 175030898
[1-(4-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl] carbamate
CID 67281832
4-amino-4-[4-(oxan-4-yloxy)phenyl]butanoic acid
CID 117447904
2-(4-methylpiperazin-1-yl)-1-[4-(4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethanone
CID 170861431

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(oxan-4-yloxy)phenyl]piperazin-1-yl]ethyl carbamate?
The IUPAC name of 2-[4-[4-(oxan-4-yloxy)phenyl]piperazin-1-yl]ethyl carbamate (CID 175027947) is 2-[4-[4-(oxan-4-yloxy)phenyl]piperazin-1-yl]ethyl carbamate.
What is the SMILES notation for 2-[4-[4-(oxan-4-yloxy)phenyl]piperazin-1-yl]ethyl carbamate?
The canonical SMILES for 2-[4-[4-(oxan-4-yloxy)phenyl]piperazin-1-yl]ethyl carbamate is NC(=O)OCCN1CCN(c2ccc(OC3CCOCC3)cc2)CC1.
What is the InChIKey of 2-[4-[4-(oxan-4-yloxy)phenyl]piperazin-1-yl]ethyl carbamate?
The InChIKey is ACBDPXJKRLNDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c19-18(22)24-14-11-20-7-9-21(10-8-20)15-1-3-16(4-2-15)25-17-5-12-23-13-6-17/h1-4,17H,5-14H2,(H2,19,22).
What are the key properties of 2-[4-[4-(oxan-4-yloxy)phenyl]piperazin-1-yl]ethyl carbamate?
2-[4-[4-(oxan-4-yloxy)phenyl]piperazin-1-yl]ethyl carbamate has a molecular weight of 349.43 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(oxan-4-yloxy)phenyl]piperazin-1-yl]ethyl carbamate is sourced from PubChem (CID 175027947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).