N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]acetamide

C24H31N3O5 — CID 42869972

IUPACN-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]acetamide
SMILESCOCCN(CC1CN(Cc2ccc([N+](=O)[O-])cc2)CC1c1cccc(OC)c1)C(C)=O
InChIInChI=1S/C24H31N3O5/c1-18(28)26(11-12-31-2)16-21-15-25(14-19-7-9-22(10-8-19)27(29)30)17-24(21)20-5-4-6-23(13-20)32-3/h4-10,13,21,24H,11-12,14-17H2,1-3H3
InChIKeyHMKVDPOCNJUGNW-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.31
Rot. Bonds10

About N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]acetamide

N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]acetamide (PubChem CID 42869972) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]acetamide
PubChem CID42869972
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC NameN-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]acetamide
SMILESCOCCN(CC1CN(Cc2ccc([N+](=O)[O-])cc2)CC1c1cccc(OC)c1)C(C)=O
InChIInChI=1S/C24H31N3O5/c1-18(28)26(11-12-31-2)16-21-15-25(14-19-7-9-22(10-8-19)27(29)30)17-24(21)20-5-4-6-23(13-20)32-3/h4-10,13,21,24H,11-12,14-17H2,1-3H3
InChIKeyHMKVDPOCNJUGNW-UHFFFAOYSA-N
XLogP3.31
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
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-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 42869975
N-(2-methoxyethyl)-N-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 42870024
N-[[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
CID 129446757
N-[[(3S,4R)-4-(3-methoxyphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)acetamide
CID 129446905
N-(2-methoxyethyl)-2-methyl-N-[[4-(2-methylphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]propanamide
CID 42870093
2-methoxy-N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]acetamide
CID 42869982
N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 42869979
N-[[1-[(4-chlorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 46071718
N-[[1-benzyl-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)acetamide
CID 42847844
N-[[1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 42847919
N-[[(3R,4S)-4-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 93000892
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]acetamide?
The IUPAC name of N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]acetamide (CID 42869972) is N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]acetamide is COCCN(CC1CN(Cc2ccc([N+](=O)[O-])cc2)CC1c1cccc(OC)c1)C(C)=O.
What is the InChIKey of N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]acetamide?
The InChIKey is HMKVDPOCNJUGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-18(28)26(11-12-31-2)16-21-15-25(14-19-7-9-22(10-8-19)27(29)30)17-24(21)20-5-4-6-23(13-20)32-3/h4-10,13,21,24H,11-12,14-17H2,1-3H3.
What are the key properties of N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]acetamide?
N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]acetamide has a molecular weight of 441.53 g/mol, XLogP of 3.31, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N-[[4-(3-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]acetamide is sourced from PubChem (CID 42869972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).