N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide

C23H29N3O4 — CID 55683744

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)NC(C)c3ccc4c(c3)OCCCO4)CC2)cc1
InChIInChI=1S/C23H29N3O4/c1-17(18-4-9-21-22(16-18)30-15-3-14-29-21)24-23(27)26-12-10-25(11-13-26)19-5-7-20(28-2)8-6-19/h4-9,16-17H,3,10-15H2,1-2H3,(H,24,27)
InChIKeyPFOJBHODWCFMNR-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.45
Rot. Bonds4

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 55683744) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
PubChem CID55683744
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)NC(C)c3ccc4c(c3)OCCCO4)CC2)cc1
InChIInChI=1S/C23H29N3O4/c1-17(18-4-9-21-22(16-18)30-15-3-14-29-21)24-23(27)26-12-10-25(11-13-26)19-5-7-20(28-2)8-6-19/h4-9,16-17H,3,10-15H2,1-2H3,(H,24,27)
InChIKeyPFOJBHODWCFMNR-UHFFFAOYSA-N
XLogP3.45
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988796
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 119058491
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 92612308
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 46979727
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 55799797
4-(benzenesulfonyl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-1-carboxamide
CID 25494880
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113114031
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158468
4-(4-methoxyphenyl)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 95126891
4-(4-methoxyphenyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 95126890
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-morpholin-4-ylbenzamide
CID 92674988
4-(4-methoxyphenyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]oxane-4-carboxamide
CID 46977488

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide (CID 55683744) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide is COc1ccc(N2CCN(C(=O)NC(C)c3ccc4c(c3)OCCCO4)CC2)cc1.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is PFOJBHODWCFMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-17(18-4-9-21-22(16-18)30-15-3-14-29-21)24-23(27)26-12-10-25(11-13-26)19-5-7-20(28-2)8-6-19/h4-9,16-17H,3,10-15H2,1-2H3,(H,24,27).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 55683744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).