N-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide

C19H21ClN4O4 — CID 50881799

IUPACN-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cc(N3CCN(C)CC3)c([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C19H21ClN4O4/c1-22-6-8-23(9-7-22)17-12-16(15(20)11-18(17)24(26)27)21-19(25)13-4-3-5-14(10-13)28-2/h3-5,10-12H,6-9H2,1-2H3,(H,21,25)
InChIKeyGWUYVBGQRWQHMZ-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.26
Rot. Bonds5

About N-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide

N-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide (PubChem CID 50881799) has the molecular formula C19H21ClN4O4 and a molecular weight of 404.85 g/mol. Its IUPAC name is N-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide
PubChem CID50881799
Molecular FormulaC19H21ClN4O4
Molecular Weight404.85 g/mol
Exact Mass404.13
IUPAC NameN-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cc(N3CCN(C)CC3)c([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C19H21ClN4O4/c1-22-6-8-23(9-7-22)17-12-16(15(20)11-18(17)24(26)27)21-19(25)13-4-3-5-14(10-13)28-2/h3-5,10-12H,6-9H2,1-2H3,(H,21,25)
InChIKeyGWUYVBGQRWQHMZ-UHFFFAOYSA-N
XLogP3.26
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
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

N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)-3-methoxybenzamide
CID 50881808
N-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-methoxybenzamide
CID 50881780
N-[2-chloro-5-[(2R)-2-methylpiperidin-1-yl]-4-nitrophenyl]-3-methoxybenzamide
CID 95733373
3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide
CID 50881453
3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide
CID 50881507
3-chloro-N-[2-chloro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]benzamide
CID 50881515
N-[2-chloro-5-(cyclohexylamino)-4-nitrophenyl]-3-methoxybenzamide
CID 50881695
N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)-2-methoxybenzamide
CID 50881821
3,4-dichloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide
CID 50881487
2-chloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide
CID 50881625
3-methoxy-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 71790006
N-[3-chloro-4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-methoxybenzamide
CID 7379395

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide?
The IUPAC name of N-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide (CID 50881799) is N-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cc(N3CCN(C)CC3)c([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of N-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide?
The InChIKey is GWUYVBGQRWQHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4/c1-22-6-8-23(9-7-22)17-12-16(15(20)11-18(17)24(26)27)21-19(25)13-4-3-5-14(10-13)28-2/h3-5,10-12H,6-9H2,1-2H3,(H,21,25).
What are the key properties of N-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide?
N-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide has a molecular weight of 404.85 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]-3-methoxybenzamide is sourced from PubChem (CID 50881799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).