2-(3,4-dichloro-N-[2-[[1-[4-(3-cyanophenyl)phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]anilino)acetamide

C30H31Cl2N5O3 — CID 46940937

IUPAC2-(3,4-dichloro-N-[2-[[1-[4-(3-cyanophenyl)phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]anilino)acetamide
SMILESCN(C(=O)CN(CC(N)=O)c1ccc(Cl)c(Cl)c1)C(CN1CCOCC1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C30H31Cl2N5O3/c1-35(30(39)20-37(19-29(34)38)25-9-10-26(31)27(32)16-25)28(18-36-11-13-40-14-12-36)23-7-5-22(6-8-23)24-4-2-3-21(15-24)17-33/h2-10,15-16,28H,11-14,18-20H2,1H3,(H2,34,38)
InChIKeySNCWVWSMZKKOCP-UHFFFAOYSA-N
MW580.52 g/mol
LogP4.36
Rot. Bonds10

About 2-(3,4-dichloro-N-[2-[[1-[4-(3-cyanophenyl)phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]anilino)acetamide

2-(3,4-dichloro-N-[2-[[1-[4-(3-cyanophenyl)phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]anilino)acetamide (PubChem CID 46940937) has the molecular formula C30H31Cl2N5O3 and a molecular weight of 580.52 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-[2-[[1-[4-(3-cyanophenyl)phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]anilino)acetamide.

Molecular Properties

Compound Name2-(3,4-dichloro-N-[2-[[1-[4-(3-cyanophenyl)phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]anilino)acetamide
PubChem CID46940937
Molecular FormulaC30H31Cl2N5O3
Molecular Weight580.52 g/mol
Exact Mass579.18
IUPAC Name2-(3,4-dichloro-N-[2-[[1-[4-(3-cyanophenyl)phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]anilino)acetamide
SMILESCN(C(=O)CN(CC(N)=O)c1ccc(Cl)c(Cl)c1)C(CN1CCOCC1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C30H31Cl2N5O3/c1-35(30(39)20-37(19-29(34)38)25-9-10-26(31)27(32)16-25)28(18-36-11-13-40-14-12-36)23-7-5-22(6-8-23)24-4-2-3-21(15-24)17-33/h2-10,15-16,28H,11-14,18-20H2,1H3,(H2,34,38)
InChIKeySNCWVWSMZKKOCP-UHFFFAOYSA-N
XLogP4.36
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 ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-[2-[[1-[4-(3-cyanophenyl)phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]anilino)acetamide?
The IUPAC name of 2-(3,4-dichloro-N-[2-[[1-[4-(3-cyanophenyl)phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]anilino)acetamide (CID 46940937) is 2-(3,4-dichloro-N-[2-[[1-[4-(3-cyanophenyl)phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]anilino)acetamide.
What is the SMILES notation for 2-(3,4-dichloro-N-[2-[[1-[4-(3-cyanophenyl)phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]anilino)acetamide?
The canonical SMILES for 2-(3,4-dichloro-N-[2-[[1-[4-(3-cyanophenyl)phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]anilino)acetamide is CN(C(=O)CN(CC(N)=O)c1ccc(Cl)c(Cl)c1)C(CN1CCOCC1)c1ccc(-c2cccc(C#N)c2)cc1.
What is the InChIKey of 2-(3,4-dichloro-N-[2-[[1-[4-(3-cyanophenyl)phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]anilino)acetamide?
The InChIKey is SNCWVWSMZKKOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N5O3/c1-35(30(39)20-37(19-29(34)38)25-9-10-26(31)27(32)16-25)28(18-36-11-13-40-14-12-36)23-7-5-22(6-8-23)24-4-2-3-21(15-24)17-33/h2-10,15-16,28H,11-14,18-20H2,1H3,(H2,34,38).
What are the key properties of 2-(3,4-dichloro-N-[2-[[1-[4-(3-cyanophenyl)phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]anilino)acetamide?
2-(3,4-dichloro-N-[2-[[1-[4-(3-cyanophenyl)phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]anilino)acetamide has a molecular weight of 580.52 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-[2-[[1-[4-(3-cyanophenyl)phenyl]-2-morpholin-4-ylethyl]-methylamino]-2-oxoethyl]anilino)acetamide is sourced from PubChem (CID 46940937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).