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

C30H31Cl2N5O3 — CID 87481391

IUPAC4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide
SMILESN#CCN(CC(=O)CNC(CN1CCOCC1)c1ccc(-c2ccc(C(N)=O)cc2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H31Cl2N5O3/c31-27-10-9-25(17-28(27)32)37(12-11-33)19-26(38)18-35-29(20-36-13-15-40-16-14-36)23-5-1-21(2-6-23)22-3-7-24(8-4-22)30(34)39/h1-10,17,29,35H,12-16,18-20H2,(H2,34,39)
InChIKeyBEZRUNICLPULNV-UHFFFAOYSA-N
MW580.52 g/mol
LogP4.32
Rot. Bonds12

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

4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide (PubChem CID 87481391) has the molecular formula C30H31Cl2N5O3 and a molecular weight of 580.52 g/mol. Its IUPAC name is 4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide
PubChem CID87481391
Molecular FormulaC30H31Cl2N5O3
Molecular Weight580.52 g/mol
Exact Mass579.18
IUPAC Name4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide
SMILESN#CCN(CC(=O)CNC(CN1CCOCC1)c1ccc(-c2ccc(C(N)=O)cc2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H31Cl2N5O3/c31-27-10-9-25(17-28(27)32)37(12-11-33)19-26(38)18-35-29(20-36-13-15-40-16-14-36)23-5-1-21(2-6-23)22-3-7-24(8-4-22)30(34)39/h1-10,17,29,35H,12-16,18-20H2,(H2,34,39)
InChIKeyBEZRUNICLPULNV-UHFFFAOYSA-N
XLogP4.32
TPSA111.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide?
The IUPAC name of 4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide (CID 87481391) is 4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide.
What is the SMILES notation for 4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide?
The canonical SMILES for 4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide is N#CCN(CC(=O)CNC(CN1CCOCC1)c1ccc(-c2ccc(C(N)=O)cc2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide?
The InChIKey is BEZRUNICLPULNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N5O3/c31-27-10-9-25(17-28(27)32)37(12-11-33)19-26(38)18-35-29(20-36-13-15-40-16-14-36)23-5-1-21(2-6-23)22-3-7-24(8-4-22)30(34)39/h1-10,17,29,35H,12-16,18-20H2,(H2,34,39).
What are the key properties of 4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide?
4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide has a molecular weight of 580.52 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide is sourced from PubChem (CID 87481391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).