1-(4-butylphenyl)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)urea

C21H27N3O — CID 44536218

IUPAC1-(4-butylphenyl)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)urea
SMILESCCCCc1ccc(NC(=O)Nc2ccc3c(c2)CCNCC3)cc1
InChIInChI=1S/C21H27N3O/c1-2-3-4-16-5-8-19(9-6-16)23-21(25)24-20-10-7-17-11-13-22-14-12-18(17)15-20/h5-10,15,22H,2-4,11-14H2,1H3,(H2,23,24,25)
InChIKeyHUFPWCUHJLEONZ-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.36
Rot. Bonds5

About 1-(4-butylphenyl)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)urea

1-(4-butylphenyl)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)urea (PubChem CID 44536218) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)urea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)urea
PubChem CID44536218
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-(4-butylphenyl)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)urea
SMILESCCCCc1ccc(NC(=O)Nc2ccc3c(c2)CCNCC3)cc1
InChIInChI=1S/C21H27N3O/c1-2-3-4-16-5-8-19(9-6-16)23-21(25)24-20-10-7-17-11-13-22-14-12-18(17)15-20/h5-10,15,22H,2-4,11-14H2,1H3,(H2,23,24,25)
InChIKeyHUFPWCUHJLEONZ-UHFFFAOYSA-N
XLogP4.36
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049
1-butyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
CID 63901957
1-(4-butylphenyl)-3-(3,4-dimethylphenyl)urea
CID 108894025
1-(2,3-dihydro-1H-inden-5-yl)-3-(4-ethylphenyl)urea
CID 17282136
1-(4-bromophenyl)-3-(4-butylphenyl)urea
CID 108869207
1-(4-butylphenyl)-3-naphthalen-2-ylurea
CID 17265768
1-(1H-indol-6-yl)-3-(4-octylphenyl)urea
CID 155412325
4-butyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
CID 11163741
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
1-(4-butylphenyl)-3-(2,4,5-trimethylphenyl)urea
CID 3705190
1-butyl-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17267646
1-(4-butylphenyl)-3-(4-ethoxyphenyl)urea
CID 108874274

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)urea?
The IUPAC name of 1-(4-butylphenyl)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)urea (CID 44536218) is 1-(4-butylphenyl)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)urea.
What is the SMILES notation for 1-(4-butylphenyl)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)urea?
The canonical SMILES for 1-(4-butylphenyl)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)urea is CCCCc1ccc(NC(=O)Nc2ccc3c(c2)CCNCC3)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)urea?
The InChIKey is HUFPWCUHJLEONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-2-3-4-16-5-8-19(9-6-16)23-21(25)24-20-10-7-17-11-13-22-14-12-18(17)15-20/h5-10,15,22H,2-4,11-14H2,1H3,(H2,23,24,25).
What are the key properties of 1-(4-butylphenyl)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)urea?
1-(4-butylphenyl)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)urea has a molecular weight of 337.47 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)urea is sourced from PubChem (CID 44536218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).