1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]urea;hydrochloride

C27H29ClIN5O3 — CID 44533217

IUPAC1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]urea;hydrochloride
SMILESCc1nc(-c2ccc(-c3ccc(NC(=O)Nc4ccc(I)c(OCCN(C)C)c4)cc3)c(C)c2)no1.Cl
InChIInChI=1S/C27H28IN5O3.ClH/c1-17-15-20(26-29-18(2)36-32-26)7-11-23(17)19-5-8-21(9-6-19)30-27(34)31-22-10-12-24(28)25(16-22)35-14-13-33(3)4;/h5-12,15-16H,13-14H2,1-4H3,(H2,30,31,34);1H
InChIKeySLFCTLHBVCUYJJ-UHFFFAOYSA-N
MW633.92 g/mol
LogP6.63
Rot. Bonds8

About 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]urea;hydrochloride

1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]urea;hydrochloride (PubChem CID 44533217) has the molecular formula C27H29ClIN5O3 and a molecular weight of 633.92 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]urea;hydrochloride
PubChem CID44533217
Molecular FormulaC27H29ClIN5O3
Molecular Weight633.92 g/mol
Exact Mass633.10
IUPAC Name1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]urea;hydrochloride
SMILESCc1nc(-c2ccc(-c3ccc(NC(=O)Nc4ccc(I)c(OCCN(C)C)c4)cc3)c(C)c2)no1.Cl
InChIInChI=1S/C27H28IN5O3.ClH/c1-17-15-20(26-29-18(2)36-32-26)7-11-23(17)19-5-8-21(9-6-19)30-27(34)31-22-10-12-24(28)25(16-22)35-14-13-33(3)4;/h5-12,15-16H,13-14H2,1-4H3,(H2,30,31,34);1H
InChIKeySLFCTLHBVCUYJJ-UHFFFAOYSA-N
XLogP6.63
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.92
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

SB 216641
CID 3292447
N-[3-[2-(dimethylamino)ethoxy]-4-propan-2-ylphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;oxalic acid
CID 44533087
N-[4-iodo-3-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride
CID 44533221
N-[4-iodo-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide;hydrochloride
CID 44533223
N-(3-methoxyphenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 50768304
N-(2-methoxyphenyl)-4-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 56665497
SB 216641 hydrochloride
CID 10392025
1-[3-[[4-Amino-6-[2-(2,4-dimethylphenyl)ethylamino]-1,3,5-triazin-2-yl]methoxy]-5-methylphenyl]pyrrolidin-2-one
CID 171346166
N-[4-methoxy-3-(1-methylpiperidin-3-yl)oxyphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 18672623
N-[4-methoxy-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 18672660
N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[4-[5-(dimethylamino)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]benzamide
CID 18672667
N-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 18672677

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]urea;hydrochloride?
The IUPAC name of 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]urea;hydrochloride (CID 44533217) is 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]urea;hydrochloride.
What is the SMILES notation for 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]urea;hydrochloride?
The canonical SMILES for 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]urea;hydrochloride is Cc1nc(-c2ccc(-c3ccc(NC(=O)Nc4ccc(I)c(OCCN(C)C)c4)cc3)c(C)c2)no1.Cl.
What is the InChIKey of 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]urea;hydrochloride?
The InChIKey is SLFCTLHBVCUYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28IN5O3.ClH/c1-17-15-20(26-29-18(2)36-32-26)7-11-23(17)19-5-8-21(9-6-19)30-27(34)31-22-10-12-24(28)25(16-22)35-14-13-33(3)4;/h5-12,15-16H,13-14H2,1-4H3,(H2,30,31,34);1H.
What are the key properties of 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]urea;hydrochloride?
1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]urea;hydrochloride has a molecular weight of 633.92 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-[4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]urea;hydrochloride is sourced from PubChem (CID 44533217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).