(E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-phenylprop-2-enamide

C22H22ClN3O — CID 42743608

IUPAC(E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C22H22ClN3O/c23-18-9-10-19-20(12-15-25-21(19)16-18)24-13-4-5-14-26-22(27)11-8-17-6-2-1-3-7-17/h1-3,6-12,15-16H,4-5,13-14H2,(H,24,25)(H,26,27)/b11-8+
InChIKeyCJOHAGCNBIAHBQ-DHZHZOJOSA-N
MW379.89 g/mol
LogP4.91
Rot. Bonds8

About (E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-phenylprop-2-enamide

(E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-phenylprop-2-enamide (PubChem CID 42743608) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is (E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-phenylprop-2-enamide
PubChem CID42743608
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name(E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C22H22ClN3O/c23-18-9-10-19-20(12-15-25-21(19)16-18)24-13-4-5-14-26-22(27)11-8-17-6-2-1-3-7-17/h1-3,6-12,15-16H,4-5,13-14H2,(H,24,25)(H,26,27)/b11-8+
InChIKeyCJOHAGCNBIAHBQ-DHZHZOJOSA-N
XLogP4.91
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-phenylprop-2-enamide (CID 42743608) is (E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NCCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of (E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-phenylprop-2-enamide?
The InChIKey is CJOHAGCNBIAHBQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H22ClN3O/c23-18-9-10-19-20(12-15-25-21(19)16-18)24-13-4-5-14-26-22(27)11-8-17-6-2-1-3-7-17/h1-3,6-12,15-16H,4-5,13-14H2,(H,24,25)(H,26,27)/b11-8+.
What are the key properties of (E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-phenylprop-2-enamide?
(E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-phenylprop-2-enamide has a molecular weight of 379.89 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 42743608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).