N-[4-[[4-(aziridine-1-carbonylamino)-3,5-dimethoxyphenyl]methyl]-2,6-dimethoxyphenyl]aziridine-1-carboxamide

C23H28N4O6 — CID 19762223

IUPACN-[4-[[4-(aziridine-1-carbonylamino)-3,5-dimethoxyphenyl]methyl]-2,6-dimethoxyphenyl]aziridine-1-carboxamide
SMILESCOc1cc(Cc2cc(OC)c(NC(=O)N3CC3)c(OC)c2)cc(OC)c1NC(=O)N1CC1
InChIInChI=1S/C23H28N4O6/c1-30-16-10-14(11-17(31-2)20(16)24-22(28)26-5-6-26)9-15-12-18(32-3)21(19(13-15)33-4)25-23(29)27-7-8-27/h10-13H,5-9H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyAQLQSBWDMLUSTE-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.01
Rot. Bonds8

About N-[4-[[4-(aziridine-1-carbonylamino)-3,5-dimethoxyphenyl]methyl]-2,6-dimethoxyphenyl]aziridine-1-carboxamide

N-[4-[[4-(aziridine-1-carbonylamino)-3,5-dimethoxyphenyl]methyl]-2,6-dimethoxyphenyl]aziridine-1-carboxamide (PubChem CID 19762223) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[4-[[4-(aziridine-1-carbonylamino)-3,5-dimethoxyphenyl]methyl]-2,6-dimethoxyphenyl]aziridine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(aziridine-1-carbonylamino)-3,5-dimethoxyphenyl]methyl]-2,6-dimethoxyphenyl]aziridine-1-carboxamide
PubChem CID19762223
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC NameN-[4-[[4-(aziridine-1-carbonylamino)-3,5-dimethoxyphenyl]methyl]-2,6-dimethoxyphenyl]aziridine-1-carboxamide
SMILESCOc1cc(Cc2cc(OC)c(NC(=O)N3CC3)c(OC)c2)cc(OC)c1NC(=O)N1CC1
InChIInChI=1S/C23H28N4O6/c1-30-16-10-14(11-17(31-2)20(16)24-22(28)26-5-6-26)9-15-12-18(32-3)21(19(13-15)33-4)25-23(29)27-7-8-27/h10-13H,5-9H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyAQLQSBWDMLUSTE-UHFFFAOYSA-N
XLogP3.01
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethoxyphenyl)-4-ethylpiperazine-1-carboxamide
CID 108867993
4-(3-oxopropyl)-N-(2,4,6-trimethoxyphenyl)piperazine-1-carboxamide
CID 87851551
N-(2,6-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 108867927
N-[4-(aminomethyl)-2-methoxyphenyl]azepane-1-carboxamide
CID 104848512
N-[2-(aminomethyl)-6-methoxyphenyl]azepane-1-carboxamide
CID 107467309
N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide
CID 3051874
N-(2-cyano-6-methoxyphenyl)azepane-1-carboxamide
CID 107467260
N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 108896757
N-(4-bromo-2-methoxy-6-methylphenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 60590217
N-(3,4-dimethoxyphenyl)-4-prop-2-enylpiperazine-1-carboxamide
CID 77230279
N-[(4-hydroxy-3-methoxyphenyl)methyl]azocane-1-carboxamide
CID 121497136
N-(2-methoxy-5-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 6465919

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(aziridine-1-carbonylamino)-3,5-dimethoxyphenyl]methyl]-2,6-dimethoxyphenyl]aziridine-1-carboxamide?
The IUPAC name of N-[4-[[4-(aziridine-1-carbonylamino)-3,5-dimethoxyphenyl]methyl]-2,6-dimethoxyphenyl]aziridine-1-carboxamide (CID 19762223) is N-[4-[[4-(aziridine-1-carbonylamino)-3,5-dimethoxyphenyl]methyl]-2,6-dimethoxyphenyl]aziridine-1-carboxamide.
What is the SMILES notation for N-[4-[[4-(aziridine-1-carbonylamino)-3,5-dimethoxyphenyl]methyl]-2,6-dimethoxyphenyl]aziridine-1-carboxamide?
The canonical SMILES for N-[4-[[4-(aziridine-1-carbonylamino)-3,5-dimethoxyphenyl]methyl]-2,6-dimethoxyphenyl]aziridine-1-carboxamide is COc1cc(Cc2cc(OC)c(NC(=O)N3CC3)c(OC)c2)cc(OC)c1NC(=O)N1CC1.
What is the InChIKey of N-[4-[[4-(aziridine-1-carbonylamino)-3,5-dimethoxyphenyl]methyl]-2,6-dimethoxyphenyl]aziridine-1-carboxamide?
The InChIKey is AQLQSBWDMLUSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-30-16-10-14(11-17(31-2)20(16)24-22(28)26-5-6-26)9-15-12-18(32-3)21(19(13-15)33-4)25-23(29)27-7-8-27/h10-13H,5-9H2,1-4H3,(H,24,28)(H,25,29).
What are the key properties of N-[4-[[4-(aziridine-1-carbonylamino)-3,5-dimethoxyphenyl]methyl]-2,6-dimethoxyphenyl]aziridine-1-carboxamide?
N-[4-[[4-(aziridine-1-carbonylamino)-3,5-dimethoxyphenyl]methyl]-2,6-dimethoxyphenyl]aziridine-1-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(aziridine-1-carbonylamino)-3,5-dimethoxyphenyl]methyl]-2,6-dimethoxyphenyl]aziridine-1-carboxamide is sourced from PubChem (CID 19762223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).