1-[(E)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylurea

C22H28N4O — CID 99885758

IUPAC1-[(E)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylurea
SMILESCc1cc2c(cc1/C=N/NC(=O)Nc1ccccc1)[C@@H](C)CC(C)(C)N2C
InChIInChI=1S/C22H28N4O/c1-15-11-20-19(16(2)13-22(3,4)26(20)5)12-17(15)14-23-25-21(27)24-18-9-7-6-8-10-18/h6-12,14,16H,13H2,1-5H3,(H2,24,25,27)/b23-14+/t16-/m0/s1
InChIKeyJSGVYKDUWAYNNN-YQCVNYCESA-N
MW364.49 g/mol
LogP4.87
Rot. Bonds3

About 1-[(E)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylurea

1-[(E)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylurea (PubChem CID 99885758) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[(E)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylurea
PubChem CID99885758
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name1-[(E)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylurea
SMILESCc1cc2c(cc1/C=N/NC(=O)Nc1ccccc1)[C@@H](C)CC(C)(C)N2C
InChIInChI=1S/C22H28N4O/c1-15-11-20-19(16(2)13-22(3,4)26(20)5)12-17(15)14-23-25-21(27)24-18-9-7-6-8-10-18/h6-12,14,16H,13H2,1-5H3,(H2,24,25,27)/b23-14+/t16-/m0/s1
InChIKeyJSGVYKDUWAYNNN-YQCVNYCESA-N
XLogP4.87
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(E)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylurea with MolForge

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Related Compounds

1-[(Z)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-phenylurea
CID 133203476
1-phenyl-3-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea
CID 133170319
1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea
CID 50858288
N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-phenylacetamide
CID 99885786
2-hydroxy-N-[(E)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885742
N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-phenylpropanamide
CID 50858380
2-chloro-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170490
2-naphthalen-1-yl-N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide
CID 99885807
1-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylthiourea
CID 99886483
N-[(Z)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 99885692
N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 133170558
3-methoxy-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170513

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(E)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylurea (CID 99885758) is 1-[(E)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(E)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylurea is Cc1cc2c(cc1/C=N/NC(=O)Nc1ccccc1)[C@@H](C)CC(C)(C)N2C.
What is the InChIKey of 1-[(E)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylurea?
The InChIKey is JSGVYKDUWAYNNN-YQCVNYCESA-N. The full InChI is InChI=1S/C22H28N4O/c1-15-11-20-19(16(2)13-22(3,4)26(20)5)12-17(15)14-23-25-21(27)24-18-9-7-6-8-10-18/h6-12,14,16H,13H2,1-5H3,(H2,24,25,27)/b23-14+/t16-/m0/s1.
What are the key properties of 1-[(E)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylurea?
1-[(E)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylurea has a molecular weight of 364.49 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylurea is sourced from PubChem (CID 99885758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).