N-methyl-2-nitro-N-phenyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]aniline;hydrochloride

C22H30ClN5O2 — CID 120968419

IUPACN-methyl-2-nitro-N-phenyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]aniline;hydrochloride
SMILESCN(c1ccccc1)c1ccc(CN2CCC(N3CCNCC3)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C22H29N5O2.ClH/c1-24(19-5-3-2-4-6-19)21-8-7-18(15-22(21)27(28)29)16-25-12-9-20(17-25)26-13-10-23-11-14-26;/h2-8,15,20,23H,9-14,16-17H2,1H3;1H
InChIKeyNKCOQZMGKKMIKR-UHFFFAOYSA-N
MW431.97 g/mol
LogP3.26
Rot. Bonds6

About N-methyl-2-nitro-N-phenyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]aniline;hydrochloride

N-methyl-2-nitro-N-phenyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]aniline;hydrochloride (PubChem CID 120968419) has the molecular formula C22H30ClN5O2 and a molecular weight of 431.97 g/mol. Its IUPAC name is N-methyl-2-nitro-N-phenyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]aniline;hydrochloride.

Molecular Properties

Compound NameN-methyl-2-nitro-N-phenyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]aniline;hydrochloride
PubChem CID120968419
Molecular FormulaC22H30ClN5O2
Molecular Weight431.97 g/mol
Exact Mass431.21
IUPAC NameN-methyl-2-nitro-N-phenyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]aniline;hydrochloride
SMILESCN(c1ccccc1)c1ccc(CN2CCC(N3CCNCC3)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C22H29N5O2.ClH/c1-24(19-5-3-2-4-6-19)21-8-7-18(15-22(21)27(28)29)16-25-12-9-20(17-25)26-13-10-23-11-14-26;/h2-8,15,20,23H,9-14,16-17H2,1H3;1H
InChIKeyNKCOQZMGKKMIKR-UHFFFAOYSA-N
XLogP3.26
TPSA64.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968332
1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967908
1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968007
1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine
CID 115557768
1-[1-[[4-(4-methoxyphenoxy)phenyl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968141
1-[1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967904
1-[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968330
1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967804
N,N-dimethyl-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]pyrimidin-2-amine
CID 120968118
1-[1-[(1-benzylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperazine
CID 120967671
1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine
CID 120967839
1-[1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968570

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-N-phenyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]aniline;hydrochloride?
The IUPAC name of N-methyl-2-nitro-N-phenyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]aniline;hydrochloride (CID 120968419) is N-methyl-2-nitro-N-phenyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]aniline;hydrochloride.
What is the SMILES notation for N-methyl-2-nitro-N-phenyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]aniline;hydrochloride?
The canonical SMILES for N-methyl-2-nitro-N-phenyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]aniline;hydrochloride is CN(c1ccccc1)c1ccc(CN2CCC(N3CCNCC3)C2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-methyl-2-nitro-N-phenyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]aniline;hydrochloride?
The InChIKey is NKCOQZMGKKMIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2.ClH/c1-24(19-5-3-2-4-6-19)21-8-7-18(15-22(21)27(28)29)16-25-12-9-20(17-25)26-13-10-23-11-14-26;/h2-8,15,20,23H,9-14,16-17H2,1H3;1H.
What are the key properties of N-methyl-2-nitro-N-phenyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]aniline;hydrochloride?
N-methyl-2-nitro-N-phenyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]aniline;hydrochloride has a molecular weight of 431.97 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-N-phenyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]aniline;hydrochloride is sourced from PubChem (CID 120968419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).