dimethyl 1-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]azepine-2,3-dicarboxylate

C30H32ClN3O6 — CID 168647577

IUPACdimethyl 1-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]azepine-2,3-dicarboxylate
SMILESCCCOc1ccc(C(=O)N2CCN(c3ccc(N4C=CC=CC(C(=O)OC)=C4C(=O)OC)cc3Cl)CC2)cc1
InChIInChI=1S/C30H32ClN3O6/c1-4-19-40-23-11-8-21(9-12-23)28(35)33-17-15-32(16-18-33)26-13-10-22(20-25(26)31)34-14-6-5-7-24(29(36)38-2)27(34)30(37)39-3/h5-14,20H,4,15-19H2,1-3H3
InChIKeyFVJJWKRALHSZHU-UHFFFAOYSA-N
MW566.05 g/mol
LogP4.58
Rot. Bonds8

About dimethyl 1-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168647577) has the molecular formula C30H32ClN3O6 and a molecular weight of 566.05 g/mol. Its IUPAC name is dimethyl 1-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168647577
Molecular FormulaC30H32ClN3O6
Molecular Weight566.05 g/mol
Exact Mass565.20
IUPAC Namedimethyl 1-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]azepine-2,3-dicarboxylate
SMILESCCCOc1ccc(C(=O)N2CCN(c3ccc(N4C=CC=CC(C(=O)OC)=C4C(=O)OC)cc3Cl)CC2)cc1
InChIInChI=1S/C30H32ClN3O6/c1-4-19-40-23-11-8-21(9-12-23)28(35)33-17-15-32(16-18-33)26-13-10-22(20-25(26)31)34-14-6-5-7-24(29(36)38-2)27(34)30(37)39-3/h5-14,20H,4,15-19H2,1-3H3
InChIKeyFVJJWKRALHSZHU-UHFFFAOYSA-N
XLogP4.58
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.05
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide
CID 21168713
4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 21169593
2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 21167366
2-chloro-N'-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]ethanimidamide
CID 169366671
2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
CID 21172300
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 21169787
dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647218
2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23101203
2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 21170031
dimethyl 1-[3-(azepane-1-carbonyl)phenyl]azepine-2,3-dicarboxylate
CID 168646968
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide
CID 2949164

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]azepine-2,3-dicarboxylate (CID 168647577) is dimethyl 1-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]azepine-2,3-dicarboxylate is CCCOc1ccc(C(=O)N2CCN(c3ccc(N4C=CC=CC(C(=O)OC)=C4C(=O)OC)cc3Cl)CC2)cc1.
What is the InChIKey of dimethyl 1-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is FVJJWKRALHSZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O6/c1-4-19-40-23-11-8-21(9-12-23)28(35)33-17-15-32(16-18-33)26-13-10-22(20-25(26)31)34-14-6-5-7-24(29(36)38-2)27(34)30(37)39-3/h5-14,20H,4,15-19H2,1-3H3.
What are the key properties of dimethyl 1-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 566.05 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).