methyl 4-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]butanoate

C25H29Cl2N3O5 — CID 122197891

IUPACmethyl 4-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]butanoate
SMILESCOC(=O)CCCN1C(=O)CC(Nc2ccc(OC(C)C)c(Cl)c2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C25H29Cl2N3O5/c1-16(2)35-21-11-10-19(13-20(21)27)28-22-14-23(31)29(12-4-5-24(32)34-3)25(33)30(22)15-17-6-8-18(26)9-7-17/h6-11,13,16,22,28H,4-5,12,14-15H2,1-3H3
InChIKeyMUROIMXBOPTQKQ-UHFFFAOYSA-N
MW522.43 g/mol
LogP5.33
Rot. Bonds10

About methyl 4-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]butanoate

methyl 4-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]butanoate (PubChem CID 122197891) has the molecular formula C25H29Cl2N3O5 and a molecular weight of 522.43 g/mol. Its IUPAC name is methyl 4-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]butanoate
PubChem CID122197891
Molecular FormulaC25H29Cl2N3O5
Molecular Weight522.43 g/mol
Exact Mass521.15
IUPAC Namemethyl 4-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]butanoate
SMILESCOC(=O)CCCN1C(=O)CC(Nc2ccc(OC(C)C)c(Cl)c2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C25H29Cl2N3O5/c1-16(2)35-21-11-10-19(13-20(21)27)28-22-14-23(31)29(12-4-5-24(32)34-3)25(33)30(22)15-17-6-8-18(26)9-7-17/h6-11,13,16,22,28H,4-5,12,14-15H2,1-3H3
InChIKeyMUROIMXBOPTQKQ-UHFFFAOYSA-N
XLogP5.33
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.43
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]butanoate?
The IUPAC name of methyl 4-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]butanoate (CID 122197891) is methyl 4-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]butanoate.
What is the SMILES notation for methyl 4-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]butanoate?
The canonical SMILES for methyl 4-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]butanoate is COC(=O)CCCN1C(=O)CC(Nc2ccc(OC(C)C)c(Cl)c2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of methyl 4-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]butanoate?
The InChIKey is MUROIMXBOPTQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O5/c1-16(2)35-21-11-10-19(13-20(21)27)28-22-14-23(31)29(12-4-5-24(32)34-3)25(33)30(22)15-17-6-8-18(26)9-7-17/h6-11,13,16,22,28H,4-5,12,14-15H2,1-3H3.
What are the key properties of methyl 4-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]butanoate?
methyl 4-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]butanoate has a molecular weight of 522.43 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]butanoate is sourced from PubChem (CID 122197891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).