1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea

C26H30N4O3 — CID 44565509

IUPAC1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccc(N)cc3)cc1)CC2
InChIInChI=1S/C26H30N4O3/c1-32-24-15-19-12-14-30(17-20(19)16-25(24)33-2)13-11-18-3-7-22(8-4-18)28-26(31)29-23-9-5-21(27)6-10-23/h3-10,15-16H,11-14,17,27H2,1-2H3,(H2,28,29,31)
InChIKeyGGQMUXQOMIDATF-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.53
Rot. Bonds7

About 1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea

1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea (PubChem CID 44565509) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea
PubChem CID44565509
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccc(N)cc3)cc1)CC2
InChIInChI=1S/C26H30N4O3/c1-32-24-15-19-12-14-30(17-20(19)16-25(24)33-2)13-11-18-3-7-22(8-4-18)28-26(31)29-23-9-5-21(27)6-10-23/h3-10,15-16H,11-14,17,27H2,1-2H3,(H2,28,29,31)
InChIKeyGGQMUXQOMIDATF-UHFFFAOYSA-N
XLogP4.53
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline
CID 10041227
4-[2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]aniline;hydrochloride
CID 21161757
4-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)ethyl]aniline
CID 19974556
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide
CID 22004551
7-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide
CID 68960101
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)propanamide
CID 109031268
1-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide
CID 70011165
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 10334860
2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide
CID 70011881
4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline;N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitro-4-(trifluoromethyl)benzamide;2-nitro-4-(trifluoromethyl)benzoic acid;2-nitro-4-(trifluoromethyl)benzoyl chloride
CID 159890626
methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-nitrobenzoate
CID 25223300
9H-fluoren-9-ylmethyl N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]carbamate
CID 122188658

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea?
The IUPAC name of 1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea (CID 44565509) is 1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea.
What is the SMILES notation for 1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea?
The canonical SMILES for 1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccc(N)cc3)cc1)CC2.
What is the InChIKey of 1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea?
The InChIKey is GGQMUXQOMIDATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-32-24-15-19-12-14-30(17-20(19)16-25(24)33-2)13-11-18-3-7-22(8-4-18)28-26(31)29-23-9-5-21(27)6-10-23/h3-10,15-16H,11-14,17,27H2,1-2H3,(H2,28,29,31).
What are the key properties of 1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea?
1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea has a molecular weight of 446.55 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea is sourced from PubChem (CID 44565509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).