1-(2-bromoethyl)-1-[2-iodoethyl(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

C26H32BrIN4O2 — CID 91541843

IUPAC1-(2-bromoethyl)-1-[2-iodoethyl(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
SMILESO=C(NC1CCCc2ccccc21)N(CCBr)N(CCI)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C26H32BrIN4O2/c27-15-17-31(25(33)29-23-13-5-9-19-7-1-3-11-21(19)23)32(18-16-28)26(34)30-24-14-6-10-20-8-2-4-12-22(20)24/h1-4,7-8,11-12,23-24H,5-6,9-10,13-18H2,(H,29,33)(H,30,34)
InChIKeyMDLQAESAWMNLBR-UHFFFAOYSA-N
MW639.38 g/mol
LogP5.91
Rot. Bonds6

About 1-(2-bromoethyl)-1-[2-iodoethyl(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

1-(2-bromoethyl)-1-[2-iodoethyl(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea (PubChem CID 91541843) has the molecular formula C26H32BrIN4O2 and a molecular weight of 639.38 g/mol. Its IUPAC name is 1-(2-bromoethyl)-1-[2-iodoethyl(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-(2-bromoethyl)-1-[2-iodoethyl(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
PubChem CID91541843
Molecular FormulaC26H32BrIN4O2
Molecular Weight639.38 g/mol
Exact Mass638.08
IUPAC Name1-(2-bromoethyl)-1-[2-iodoethyl(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
SMILESO=C(NC1CCCc2ccccc21)N(CCBr)N(CCI)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C26H32BrIN4O2/c27-15-17-31(25(33)29-23-13-5-9-19-7-1-3-11-21(19)23)32(18-16-28)26(34)30-24-14-6-10-20-8-2-4-12-22(20)24/h1-4,7-8,11-12,23-24H,5-6,9-10,13-18H2,(H,29,33)(H,30,34)
InChIKeyMDLQAESAWMNLBR-UHFFFAOYSA-N
XLogP5.91
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.38
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-bromoethyl)-1-[2-iodoethyl(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 69220088
5-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide
CID 103601650
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide
CID 7688429
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl fluoride
CID 90147743
N-cyclopropyl-2-[methyl-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]amino]acetamide
CID 9053146
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 8712235
3-[methyl(2-methylsulfanylethyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 71855495
1-(2-hydroxyethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 21393473
2-[benzyl(methyl)amino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 8901359
2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2523881
3-[2-hydroxyethyl(propyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 110892171
1-cyclobutyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 115617814

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-1-[2-iodoethyl(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The IUPAC name of 1-(2-bromoethyl)-1-[2-iodoethyl(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea (CID 91541843) is 1-(2-bromoethyl)-1-[2-iodoethyl(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea.
What is the SMILES notation for 1-(2-bromoethyl)-1-[2-iodoethyl(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The canonical SMILES for 1-(2-bromoethyl)-1-[2-iodoethyl(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea is O=C(NC1CCCc2ccccc21)N(CCBr)N(CCI)C(=O)NC1CCCc2ccccc21.
What is the InChIKey of 1-(2-bromoethyl)-1-[2-iodoethyl(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The InChIKey is MDLQAESAWMNLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrIN4O2/c27-15-17-31(25(33)29-23-13-5-9-19-7-1-3-11-21(19)23)32(18-16-28)26(34)30-24-14-6-10-20-8-2-4-12-22(20)24/h1-4,7-8,11-12,23-24H,5-6,9-10,13-18H2,(H,29,33)(H,30,34).
What are the key properties of 1-(2-bromoethyl)-1-[2-iodoethyl(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
1-(2-bromoethyl)-1-[2-iodoethyl(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea has a molecular weight of 639.38 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-1-[2-iodoethyl(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea is sourced from PubChem (CID 91541843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).