4-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide

C30H31Cl2N5O3 — CID 57488888

IUPAC4-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide
SMILESCN(C(=O)CN(CC#N)c1ccc(Cl)c(Cl)c1)C(CN1CCOCC1)c1ccc(-c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C30H31Cl2N5O3/c1-35(29(38)20-37(13-12-33)25-10-11-26(31)27(32)18-25)28(19-36-14-16-40-17-15-36)23-6-2-21(3-7-23)22-4-8-24(9-5-22)30(34)39/h2-11,18,28H,13-17,19-20H2,1H3,(H2,34,39)
InChIKeyQDPJXJYXWMYKOU-UHFFFAOYSA-N
MW580.52 g/mol
LogP4.62
Rot. Bonds10

About 4-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide

4-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide (PubChem CID 57488888) has the molecular formula C30H31Cl2N5O3 and a molecular weight of 580.52 g/mol. Its IUPAC name is 4-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide
PubChem CID57488888
Molecular FormulaC30H31Cl2N5O3
Molecular Weight580.52 g/mol
Exact Mass579.18
IUPAC Name4-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide
SMILESCN(C(=O)CN(CC#N)c1ccc(Cl)c(Cl)c1)C(CN1CCOCC1)c1ccc(-c2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C30H31Cl2N5O3/c1-35(29(38)20-37(13-12-33)25-10-11-26(31)27(32)18-25)28(19-36-14-16-40-17-15-36)23-6-2-21(3-7-23)22-4-8-24(9-5-22)30(34)39/h2-11,18,28H,13-17,19-20H2,1H3,(H2,34,39)
InChIKeyQDPJXJYXWMYKOU-UHFFFAOYSA-N
XLogP4.62
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide?
The IUPAC name of 4-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide (CID 57488888) is 4-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide.
What is the SMILES notation for 4-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide?
The canonical SMILES for 4-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide is CN(C(=O)CN(CC#N)c1ccc(Cl)c(Cl)c1)C(CN1CCOCC1)c1ccc(-c2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 4-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide?
The InChIKey is QDPJXJYXWMYKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N5O3/c1-35(29(38)20-37(13-12-33)25-10-11-26(31)27(32)18-25)28(19-36-14-16-40-17-15-36)23-6-2-21(3-7-23)22-4-8-24(9-5-22)30(34)39/h2-11,18,28H,13-17,19-20H2,1H3,(H2,34,39).
What are the key properties of 4-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide?
4-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide has a molecular weight of 580.52 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide is sourced from PubChem (CID 57488888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).