2-chloro-N'-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]ethanimidamide

C22H26Cl2N4O2 — CID 169366671

IUPAC2-chloro-N'-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]ethanimidamide
SMILESCCCOc1ccc(C(=O)N2CCN(c3ccc(/N=C(/N)CCl)cc3Cl)CC2)cc1
InChIInChI=1S/C22H26Cl2N4O2/c1-2-13-30-18-6-3-16(4-7-18)22(29)28-11-9-27(10-12-28)20-8-5-17(14-19(20)24)26-21(25)15-23/h3-8,14H,2,9-13,15H2,1H3,(H2,25,26)
InChIKeyBDVCXBCZQMQRLI-UHFFFAOYSA-N
MW449.38 g/mol
LogP4.32
Rot. Bonds7

About 2-chloro-N'-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]ethanimidamide

2-chloro-N'-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]ethanimidamide (PubChem CID 169366671) has the molecular formula C22H26Cl2N4O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 2-chloro-N'-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]ethanimidamide
PubChem CID169366671
Molecular FormulaC22H26Cl2N4O2
Molecular Weight449.38 g/mol
Exact Mass448.14
IUPAC Name2-chloro-N'-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]ethanimidamide
SMILESCCCOc1ccc(C(=O)N2CCN(c3ccc(/N=C(/N)CCl)cc3Cl)CC2)cc1
InChIInChI=1S/C22H26Cl2N4O2/c1-2-13-30-18-6-3-16(4-7-18)22(29)28-11-9-27(10-12-28)20-8-5-17(14-19(20)24)26-21(25)15-23/h3-8,14H,2,9-13,15H2,1H3,(H2,25,26)
InChIKeyBDVCXBCZQMQRLI-UHFFFAOYSA-N
XLogP4.32
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 21169593
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide
CID 21168713
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]-5-iodobenzamide
CID 21172300
2-chloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23101203
N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 21169787
2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 21170031
dimethyl 1-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]azepine-2,3-dicarboxylate
CID 168647577
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-propoxybenzamide
CID 2949164
3-bromo-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17376506
[4-[2-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 169375273
(E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 21169351

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]ethanimidamide (CID 169366671) is 2-chloro-N'-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]ethanimidamide is CCCOc1ccc(C(=O)N2CCN(c3ccc(/N=C(/N)CCl)cc3Cl)CC2)cc1.
What is the InChIKey of 2-chloro-N'-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]ethanimidamide?
The InChIKey is BDVCXBCZQMQRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O2/c1-2-13-30-18-6-3-16(4-7-18)22(29)28-11-9-27(10-12-28)20-8-5-17(14-19(20)24)26-21(25)15-23/h3-8,14H,2,9-13,15H2,1H3,(H2,25,26).
What are the key properties of 2-chloro-N'-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]ethanimidamide?
2-chloro-N'-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]ethanimidamide has a molecular weight of 449.38 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]ethanimidamide is sourced from PubChem (CID 169366671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).