N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide

C23H27ClN4O4 — CID 23095276

IUPACN-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCC1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2Cl)CC1
InChIInChI=1S/C23H27ClN4O4/c1-16-6-8-26(9-7-16)22-4-2-17(14-20(22)24)25-23(29)19-15-18(28(30)31)3-5-21(19)27-10-12-32-13-11-27/h2-5,14-16H,6-13H2,1H3,(H,25,29)
InChIKeyLDCYIPVBXYLXBT-UHFFFAOYSA-N
MW458.95 g/mol
LogP4.57
Rot. Bonds5

About N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 23095276) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID23095276
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC NameN-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCC1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2Cl)CC1
InChIInChI=1S/C23H27ClN4O4/c1-16-6-8-26(9-7-16)22-4-2-17(14-20(22)24)25-23(29)19-15-18(28(30)31)3-5-21(19)27-10-12-32-13-11-27/h2-5,14-16H,6-13H2,1H3,(H,25,29)
InChIKeyLDCYIPVBXYLXBT-UHFFFAOYSA-N
XLogP4.57
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22781776
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23100233
N-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 2906813
N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23101086
N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26364765
N-(4-carbamoylphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26252989
N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 28674406
N-(3,4-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 9210247
N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22777311
N-(4-chloro-2-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 7408771
N-[3-(methylcarbamoyl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 18084314
2-(4-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 26244501

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 23095276) is N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide is CC1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is LDCYIPVBXYLXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c1-16-6-8-26(9-7-16)22-4-2-17(14-20(22)24)25-23(29)19-15-18(28(30)31)3-5-21(19)27-10-12-32-13-11-27/h2-5,14-16H,6-13H2,1H3,(H,25,29).
What are the key properties of N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 458.95 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 23095276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).