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

C22H25Cl2N5O3 — CID 59446793

IUPACN-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1c(Cl)cc(CN2CCCC2)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H25Cl2N5O3/c23-19-13-16(15-26-7-1-2-8-26)14-20(24)21(19)25-22(30)28-11-9-27(10-12-28)17-3-5-18(6-4-17)29(31)32/h3-6,13-14H,1-2,7-12,15H2,(H,25,30)
InChIKeyWHBLKTIRTRPKSV-UHFFFAOYSA-N
MW478.38 g/mol
LogP4.85
Rot. Bonds5

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

N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 59446793) has the molecular formula C22H25Cl2N5O3 and a molecular weight of 478.38 g/mol. Its IUPAC name is N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide
PubChem CID59446793
Molecular FormulaC22H25Cl2N5O3
Molecular Weight478.38 g/mol
Exact Mass477.13
IUPAC NameN-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1c(Cl)cc(CN2CCCC2)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H25Cl2N5O3/c23-19-13-16(15-26-7-1-2-8-26)14-20(24)21(19)25-22(30)28-11-9-27(10-12-28)17-3-5-18(6-4-17)29(31)32/h3-6,13-14H,1-2,7-12,15H2,(H,25,30)
InChIKeyWHBLKTIRTRPKSV-UHFFFAOYSA-N
XLogP4.85
TPSA81.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 54.85
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': '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-carboximidamide
CID 89218547
N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-[2-(3-pyrrolidin-1-ylphenyl)acetyl]phenyl]piperazine-1-carboxamide
CID 58258415
1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
CID 55987768
4-[(4-chlorophenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 17299501
4-(4-nitrophenyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide
CID 11516334
(4-methylphenyl)methyl 5-[4-[4-[[2,6-dichloro-4-(piperidin-1-ylmethyl)phenyl]carbamoyl]piperazin-1-yl]anilino]-5-oxopentanoate
CID 58258349
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664
N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3871737
2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 5042331
[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
N-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2955750

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide (CID 59446793) is N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide is O=C(Nc1c(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-carboxamide?
The InChIKey is WHBLKTIRTRPKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O3/c23-19-13-16(15-26-7-1-2-8-26)14-20(24)21(19)25-22(30)28-11-9-27(10-12-28)17-3-5-18(6-4-17)29(31)32/h3-6,13-14H,1-2,7-12,15H2,(H,25,30).
What are the key properties of N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide?
N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 478.38 g/mol, XLogP of 4.85, 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-carboxamide is sourced from PubChem (CID 59446793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).