4-(3-chloropropoxy)-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3-nitrobenzamide

C21H26ClN5O4 — CID 146615277

IUPAC4-(3-chloropropoxy)-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3-nitrobenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(OCCCCl)c([N+](=O)[O-])c3)cn2)CC1
InChIInChI=1S/C21H26ClN5O4/c1-25-8-10-26(11-9-25)15-18-5-4-17(14-23-18)24-21(28)16-3-6-20(31-12-2-7-22)19(13-16)27(29)30/h3-6,13-14H,2,7-12,15H2,1H3,(H,24,28)
InChIKeySDXXPBMRNUKTER-UHFFFAOYSA-N
MW447.92 g/mol
LogP3.00
Rot. Bonds9

About 4-(3-chloropropoxy)-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3-nitrobenzamide

4-(3-chloropropoxy)-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3-nitrobenzamide (PubChem CID 146615277) has the molecular formula C21H26ClN5O4 and a molecular weight of 447.92 g/mol. Its IUPAC name is 4-(3-chloropropoxy)-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3-chloropropoxy)-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3-nitrobenzamide
PubChem CID146615277
Molecular FormulaC21H26ClN5O4
Molecular Weight447.92 g/mol
Exact Mass447.17
IUPAC Name4-(3-chloropropoxy)-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3-nitrobenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3ccc(OCCCCl)c([N+](=O)[O-])c3)cn2)CC1
InChIInChI=1S/C21H26ClN5O4/c1-25-8-10-26(11-9-25)15-18-5-4-17(14-23-18)24-21(28)16-3-6-20(31-12-2-7-22)19(13-16)27(29)30/h3-6,13-14H,2,7-12,15H2,1H3,(H,24,28)
InChIKeySDXXPBMRNUKTER-UHFFFAOYSA-N
XLogP3.00
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropoxy)-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3-nitrobenzamide?
The IUPAC name of 4-(3-chloropropoxy)-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3-nitrobenzamide (CID 146615277) is 4-(3-chloropropoxy)-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(3-chloropropoxy)-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3-nitrobenzamide?
The canonical SMILES for 4-(3-chloropropoxy)-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3-nitrobenzamide is CN1CCN(Cc2ccc(NC(=O)c3ccc(OCCCCl)c([N+](=O)[O-])c3)cn2)CC1.
What is the InChIKey of 4-(3-chloropropoxy)-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3-nitrobenzamide?
The InChIKey is SDXXPBMRNUKTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O4/c1-25-8-10-26(11-9-25)15-18-5-4-17(14-23-18)24-21(28)16-3-6-20(31-12-2-7-22)19(13-16)27(29)30/h3-6,13-14H,2,7-12,15H2,1H3,(H,24,28).
What are the key properties of 4-(3-chloropropoxy)-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3-nitrobenzamide?
4-(3-chloropropoxy)-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3-nitrobenzamide has a molecular weight of 447.92 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropoxy)-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-3-nitrobenzamide is sourced from PubChem (CID 146615277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).