1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea

C30H32N6O2 — CID 59268684

IUPAC1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea
SMILESCN(C)CCCOc1ccc2c(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)c(C#N)cnc2c1
InChIInChI=1S/C30H32N6O2/c1-36(2)17-6-18-38-26-13-14-27-28(19-26)33-21-23(20-31)29(27)32-16-15-22-9-11-25(12-10-22)35-30(37)34-24-7-4-3-5-8-24/h3-5,7-14,19,21H,6,15-18H2,1-2H3,(H,32,33)(H2,34,35,37)
InChIKeyDQVDYROIVNYDNX-UHFFFAOYSA-N
MW508.63 g/mol
LogP5.74
Rot. Bonds11

About 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea

1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea (PubChem CID 59268684) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea
PubChem CID59268684
Molecular FormulaC30H32N6O2
Molecular Weight508.63 g/mol
Exact Mass508.26
IUPAC Name1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea
SMILESCN(C)CCCOc1ccc2c(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)c(C#N)cnc2c1
InChIInChI=1S/C30H32N6O2/c1-36(2)17-6-18-38-26-13-14-27-28(19-26)33-21-23(20-31)29(27)32-16-15-22-9-11-25(12-10-22)35-30(37)34-24-7-4-3-5-8-24/h3-5,7-14,19,21H,6,15-18H2,1-2H3,(H,32,33)(H2,34,35,37)
InChIKeyDQVDYROIVNYDNX-UHFFFAOYSA-N
XLogP5.74
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-[2-[(dimethylamino)methyl]phenyl]urea
CID 59268705
1-[4-[2-[[7-[2-(dimethylamino)ethoxy]quinazolin-4-yl]amino]ethyl]phenyl]-3-phenylurea
CID 59268658
1-[4-[2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[6-cyano-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(3-cyano-1,8-naphthyridin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea
CID 158431961
1-[4-[2-[(5-cyano-2-phenylfuro[2,3-b]pyridin-4-yl)amino]ethyl]phenyl]-3-phenylurea
CID 59268814
methyl N-[4-[[(3-cyanoquinolin-4-yl)amino]methyl]phenyl]carbamate
CID 133317533
[1-[3-[4-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]quinazolin-7-yl]oxypropyl]piperidin-4-yl]methyl dihydrogen phosphate
CID 59268791
1-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-3-phenylurea
CID 22936365
N-[4-[3-(dimethylamino)propoxy]phenyl]-4-ethylbenzamide
CID 86898199
6-(5-hydroxy-3-pyridinyl)-4-(2-phenylethylamino)quinoline-3-carbonitrile
CID 170565419
4-[2-(4-ethylphenyl)ethylamino]-1,7-naphthyridine-3-carbonitrile
CID 166360530
1-[4-[2-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]ethyl]phenyl]-3-phenylurea
CID 59268644
N-[4-[3-(dimethylamino)propoxy]phenyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 86898687

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea (CID 59268684) is 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea is CN(C)CCCOc1ccc2c(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)c(C#N)cnc2c1.
What is the InChIKey of 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea?
The InChIKey is DQVDYROIVNYDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-36(2)17-6-18-38-26-13-14-27-28(19-26)33-21-23(20-31)29(27)32-16-15-22-9-11-25(12-10-22)35-30(37)34-24-7-4-3-5-8-24/h3-5,7-14,19,21H,6,15-18H2,1-2H3,(H,32,33)(H2,34,35,37).
What are the key properties of 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea?
1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea has a molecular weight of 508.63 g/mol, XLogP of 5.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 59268684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).