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

C24H28ClN5O5 — CID 23100233

IUPACN-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2Cl)CC1
InChIInChI=1S/C24H28ClN5O5/c1-2-23(31)29-9-7-27(8-10-29)22-5-3-17(15-20(22)25)26-24(32)19-16-18(30(33)34)4-6-21(19)28-11-13-35-14-12-28/h3-6,15-16H,2,7-14H2,1H3,(H,26,32)
InChIKeyNFAFTWFAVRXSEP-UHFFFAOYSA-N
MW501.97 g/mol
LogP3.40
Rot. Bonds6

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

N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 23100233) has the molecular formula C24H28ClN5O5 and a molecular weight of 501.97 g/mol. Its IUPAC name is N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID23100233
Molecular FormulaC24H28ClN5O5
Molecular Weight501.97 g/mol
Exact Mass501.18
IUPAC NameN-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2Cl)CC1
InChIInChI=1S/C24H28ClN5O5/c1-2-23(31)29-9-7-27(8-10-29)22-5-3-17(15-20(22)25)26-24(32)19-16-18(30(33)34)4-6-21(19)28-11-13-35-14-12-28/h3-6,15-16H,2,7-14H2,1H3,(H,26,32)
InChIKeyNFAFTWFAVRXSEP-UHFFFAOYSA-N
XLogP3.40
TPSA108.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methylpiperidin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23095276
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 3909607
N-(3,4-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 9210247
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 17177067
N-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 19629642
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17117969
N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23101086
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
N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 43914551

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 23100233) is N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide is CCC(=O)N1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is NFAFTWFAVRXSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O5/c1-2-23(31)29-9-7-27(8-10-29)22-5-3-17(15-20(22)25)26-24(32)19-16-18(30(33)34)4-6-21(19)28-11-13-35-14-12-28/h3-6,15-16H,2,7-14H2,1H3,(H,26,32).
What are the key properties of N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 501.97 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 23100233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).