N'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboximidamide

C22H26Cl2N6O2 — CID 89218547

IUPACN'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboximidamide
SMILESN/C(=N\c1c(Cl)cc(CN2CCCC2)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H26Cl2N6O2/c23-19-13-16(15-27-7-1-2-8-27)14-20(24)21(19)26-22(25)29-11-9-28(10-12-29)17-3-5-18(6-4-17)30(31)32/h3-6,13-14H,1-2,7-12,15H2,(H2,25,26)
InChIKeyCZVCVBLQZVJQKH-UHFFFAOYSA-N
MW477.40 g/mol
LogP4.27
Rot. Bonds5

About N'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboximidamide

N'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboximidamide (PubChem CID 89218547) has the molecular formula C22H26Cl2N6O2 and a molecular weight of 477.40 g/mol. Its IUPAC name is N'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboximidamide
PubChem CID89218547
Molecular FormulaC22H26Cl2N6O2
Molecular Weight477.40 g/mol
Exact Mass476.15
IUPAC NameN'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboximidamide
SMILESN/C(=N\c1c(Cl)cc(CN2CCCC2)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H26Cl2N6O2/c23-19-13-16(15-27-7-1-2-8-27)14-20(24)21(19)26-22(25)29-11-9-28(10-12-29)17-3-5-18(6-4-17)30(31)32/h3-6,13-14H,1-2,7-12,15H2,(H2,25,26)
InChIKeyCZVCVBLQZVJQKH-UHFFFAOYSA-N
XLogP4.27
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 59446793
1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
CID 55987768
[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664
2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 5042331
4-(4-chlorophenyl)-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111064965
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
(3,5-dichlorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2970834
(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-ol
CID 764103

Frequently Asked Questions

What is the IUPAC name of N'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboximidamide (CID 89218547) is N'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboximidamide is N/C(=N\c1c(Cl)cc(CN2CCCC2)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboximidamide?
The InChIKey is CZVCVBLQZVJQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N6O2/c23-19-13-16(15-27-7-1-2-8-27)14-20(24)21(19)26-22(25)29-11-9-28(10-12-29)17-3-5-18(6-4-17)30(31)32/h3-6,13-14H,1-2,7-12,15H2,(H2,25,26).
What are the key properties of N'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboximidamide?
N'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboximidamide has a molecular weight of 477.40 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 89218547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).