N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide

C22H29N4O3+ — CID 7496286

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H28N4O3/c1-16-14-18(8-11-20(16)26(28)29)22(27)23-15-21(25-12-4-5-13-25)17-6-9-19(10-7-17)24(2)3/h6-11,14,21H,4-5,12-13,15H2,1-3H3,(H,23,27)/p+1/t21-/m1/s1
InChIKeyPOYHJRUWZHVPBC-OAQYLSRUSA-O
MW397.50 g/mol
LogP2.12
Rot. Bonds7

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide (PubChem CID 7496286) has the molecular formula C22H29N4O3+ and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide
PubChem CID7496286
Molecular FormulaC22H29N4O3+
Molecular Weight397.50 g/mol
Exact Mass397.22
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H28N4O3/c1-16-14-18(8-11-20(16)26(28)29)22(27)23-15-21(25-12-4-5-13-25)17-6-9-19(10-7-17)24(2)3/h6-11,14,21H,4-5,12-13,15H2,1-3H3,(H,23,27)/p+1/t21-/m1/s1
InChIKeyPOYHJRUWZHVPBC-OAQYLSRUSA-O
XLogP2.12
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methyl-4-nitrobenzamide
CID 7496704
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-methylbenzamide
CID 7496511
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide
CID 7496380
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-nitrobenzamide
CID 7496507
4-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-nitrobenzamide
CID 7930123
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]-3-methylbenzamide
CID 7497270
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methylbenzamide
CID 7496907
N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 41453630
3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7384734
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide
CID 43956043
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzamide
CID 7497213

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide (CID 7496286) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide?
The InChIKey is POYHJRUWZHVPBC-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H28N4O3/c1-16-14-18(8-11-20(16)26(28)29)22(27)23-15-21(25-12-4-5-13-25)17-6-9-19(10-7-17)24(2)3/h6-11,14,21H,4-5,12-13,15H2,1-3H3,(H,23,27)/p+1/t21-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide has a molecular weight of 397.50 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 7496286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).